Malonic acid, ((bis(2-chloroethyl)amino)methyl)nitro-, diethyl ester

HCID 58840

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Basic information

CAS: 101756-23-4
Standard SMILES: CCOC(=O)C(CN(CCCl)CCCl)(C(=O)OCC)[N+](=O)[O-]
InChIKey: PTQYBJIFXRFYNK-UHFFFAOYSA-N
Molecular formula: C12H20Cl2N2O6
Average molar mass: 359.2 g/mol
Monoisotopic mass: 358.0698418

Names & identifiers

Preferred name: Malonic acid, ((bis(2-chloroethyl)amino)methyl)nitro-, diethyl ester
IUPAC: diethyl 2-[bis(2-chloroethyl)aminomethyl]-2-nitropropanedioate

Names & synonyms

101756-23-4MALONIC ACID, ((BIS(2-CHLOROETHYL)AMINO)METHYL)NITRO-, DIETHYL ESTER((Bis(2-chloroethyl)amino)methyl)nitromalonic acid diethyl esterDiethyl 2-(bis(2-chloroethyl)aminomethyl)-2-nitromalonateDTXSID50144160RefChem:351829DTXCID1066651diethyl {[bis(2-chloroethyl)amino]methyl}(nitro)propanedioate

Database identifiers

CAS: 101756-23-4
PubChem CID: 58840
DTXSID: DTXSID50144160
Nikkaji: J85.372K

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 102 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 12
Heavy atoms: 22
Formal charge: 0
Complexity: 364

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