4-[bis(2-chloroethyl)amino]benzoic acid

C11H13Cl2NO2 — CID 14356

IUPAC4-[bis(2-chloroethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyPCLQMXVMRDPVKX-UHFFFAOYSA-N
MW262.14 g/mol
LogP2.67
Rot. Bonds6

About 4-[bis(2-chloroethyl)amino]benzoic acid

4-[bis(2-chloroethyl)amino]benzoic acid (PubChem CID 14356) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]benzoic acid
PubChem CID14356
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name4-[bis(2-chloroethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyPCLQMXVMRDPVKX-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]benzoic acid?
The IUPAC name of 4-[bis(2-chloroethyl)amino]benzoic acid (CID 14356) is 4-[bis(2-chloroethyl)amino]benzoic acid.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]benzoic acid?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]benzoic acid is O=C(O)c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]benzoic acid?
The InChIKey is PCLQMXVMRDPVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16).
What are the key properties of 4-[bis(2-chloroethyl)amino]benzoic acid?
4-[bis(2-chloroethyl)amino]benzoic acid has a molecular weight of 262.14 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]benzoic acid is sourced from PubChem (CID 14356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).