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

C11H13Cl2NO2 — CID 18332

IUPAC3-[bis(2-chloroethyl)amino]benzoic acid
SMILESO=C(O)c1cccc(N(CCCl)CCCl)c1
InChIInChI=1S/C11H13Cl2NO2/c12-4-6-14(7-5-13)10-3-1-2-9(8-10)11(15)16/h1-3,8H,4-7H2,(H,15,16)
InChIKeyWVXYNWIVVDXMJC-UHFFFAOYSA-N
MW262.14 g/mol
LogP2.67
Rot. Bonds6

About 3-[bis(2-chloroethyl)amino]benzoic acid

3-[bis(2-chloroethyl)amino]benzoic acid (PubChem CID 18332) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is 3-[bis(2-chloroethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[bis(2-chloroethyl)amino]benzoic acid
PubChem CID18332
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name3-[bis(2-chloroethyl)amino]benzoic acid
SMILESO=C(O)c1cccc(N(CCCl)CCCl)c1
InChIInChI=1S/C11H13Cl2NO2/c12-4-6-14(7-5-13)10-3-1-2-9(8-10)11(15)16/h1-3,8H,4-7H2,(H,15,16)
InChIKeyWVXYNWIVVDXMJC-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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Related Compounds

3-Acetamidobenzoic acid
CID 48847
2-(Dimethylamino)benzoic acid
CID 69118
Benzoic acid, 4-(diethylamino)-
CID 79480
4-(Bis(2-chloroethyl)amino)benzoic acid
CID 14356
4-(Bis(2-chloroethyl)amino)benzeneacetic acid
CID 25306
3-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 692331
3-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 3240794
3-(2,5-Dihydro-2,5-dioxo(1H)-pyrrole-1-yl)benzoic acid
CID 86926
3-(Dimethylamino)benzoic acid
CID 66837
3-(Methylamino)benzoic acid
CID 283841
3-(Phenylamino)benzoic acid
CID 12850341
3-(Pyrrolidin-1-yl)benzoic acid
CID 651721

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-chloroethyl)amino]benzoic acid?
The IUPAC name of 3-[bis(2-chloroethyl)amino]benzoic acid (CID 18332) is 3-[bis(2-chloroethyl)amino]benzoic acid.
What is the SMILES notation for 3-[bis(2-chloroethyl)amino]benzoic acid?
The canonical SMILES for 3-[bis(2-chloroethyl)amino]benzoic acid is O=C(O)c1cccc(N(CCCl)CCCl)c1.
What is the InChIKey of 3-[bis(2-chloroethyl)amino]benzoic acid?
The InChIKey is WVXYNWIVVDXMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c12-4-6-14(7-5-13)10-3-1-2-9(8-10)11(15)16/h1-3,8H,4-7H2,(H,15,16).
What are the key properties of 3-[bis(2-chloroethyl)amino]benzoic acid?
3-[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 3-[bis(2-chloroethyl)amino]benzoic acid is sourced from PubChem (CID 18332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).