Basic information
- CAS
13907-61-4- Standard SMILES
O=NN(CCCl)C(=O)Nc1cc(NC(=O)N(CCCl)N=O)cc(C(=O)O)c1- InChIKey
RRTCCTJFLQKSPL-UHFFFAOYSA-N- Molecular formula
- C13H14Cl2N6O6
- Average molar mass
- 421.2 g/mol
- Monoisotopic mass
- 420.0351876
Names & identifiers
- Preferred name
- Benzoic acid, 3,5-bis(3-(2-chloroethyl)-3-nitrosoureido)-
- IUPAC
- 3,5-bis[[2-chloroethyl(nitroso)carbamoyl]amino]benzoic acid
- English name
- 3,5-Bis[3-(2-chloroethyl)-3-nitrosoureido]benzoic acid
- Molecular formula
- C13H14Cl2N6O6
- Molecular weight
- 0
Names & synonyms
13907-61-4BENZOIC ACID, 3,5-BIS(3-(2-CHLOROETHYL)-3-NITROSOUREIDO)-NSC 84955BRN 29258333,5-Bis(3-(2-chloroethyl)-3-nitrosoureido)benzoic acidDTXSID701608821,1'-(5-Carboxy-m-phenylene)bis(3-(2-chloroethyl)-3-nitrosourea)Urea, 1,1'-(5-carboxy-m-phenylene)bis(3-(2-chloroethyl)-3-nitroso-Benzoic acid, 3,5-bis[3-(2-chloroethyl)-3-nitrosoureido]-RefChem:327033DTXCID60833733,5-bis[[2-chloroethyl(nitroso)carbamoyl]amino]benzoic acid
Show more names
3,5-Bis[3-(2-chloroethyl)-3-nitrosoureido]benzoic acid
NSC-84955NSC849558UEJ9J88DKBenzoic acid,5-bis[3-(2-chloroethyl)-3-nitrosoureido]-3,5-Bis{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoic acid3,5-Bis[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]benzoic acidBenzoic acid, 3,5-bis[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]-
Database identifiers
- CAS
13907-61-4
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 527
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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