Basic information
- CAS
33054-79-4- Standard SMILES
Cc1cc(NC(=O)N(CCCl)N=O)cc(C)c1C(=O)O- InChIKey
LHXROPALKCXVAZ-UHFFFAOYSA-N- Molecular formula
- C12H14ClN3O4
- Average molar mass
- 299.71 g/mol
- Monoisotopic mass
- 299.0672836
Names & identifiers
- Preferred name
- Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-
- IUPAC
- 4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,6-dimethylbenzoic acid
- English name
- 4-[3-(2-Chloroethyl)-3-nitrosoureido]-2,6-dimethylbenzoic acid
- Molecular weight
- 0
Names & synonyms
BRN 2172034BENZOIC ACID, 4-(3-(2-CHLOROETHYL)-3-NITROSOUREIDO)-2,6-DIMETHYL-33054-79-44-(1-(2-Chloroethyl)-1-nitrosoureido)-2,6-dimethylbenzoic acidDTXSID001867121-(2-Chloroethyl)-1-nitroso-3-(4-carboxy-3,5-dimethylphenyl)ureaUrea, 1-(2-chloroethyl)-1-nitroso-3-(4-carboxy-3,5-dimethylphenyl)-RefChem:327425DTXCID401092034-[3-(2-Chloroethyl)-3-nitrosoureido]-2,6-dimethylbenzoic acid4-{[(2-Chloroethyl)(nitroso)carbamoyl]amino}-2,6-dimethylbenzoic acid
Database identifiers
- CAS
33054-79-4- PubChem CID
- 36309
- DTXSID
DTXSID00186712- Nikkaji
- J73.916B
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 368
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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