2-(3-carboxypropanoylamino)-3-chlorobenzoic acid

C11H10ClNO5 — CID 110465790

IUPAC2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
SMILESO=C(O)CCC(=O)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C11H10ClNO5/c12-7-3-1-2-6(11(17)18)10(7)13-8(14)4-5-9(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyFMCKMIBGILSILZ-UHFFFAOYSA-N
MW271.66 g/mol
LogP1.84
Rot. Bonds5

About 2-(3-carboxypropanoylamino)-3-chlorobenzoic acid

2-(3-carboxypropanoylamino)-3-chlorobenzoic acid (PubChem CID 110465790) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is 2-(3-carboxypropanoylamino)-3-chlorobenzoic acid.

Molecular Properties

Compound Name2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
PubChem CID110465790
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
SMILESO=C(O)CCC(=O)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C11H10ClNO5/c12-7-3-1-2-6(11(17)18)10(7)13-8(14)4-5-9(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyFMCKMIBGILSILZ-UHFFFAOYSA-N
XLogP1.84
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid
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3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
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N,N'-bis(2,6-dichlorophenyl)pentanediamide
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3-chloro-2-(prop-2-enoylamino)benzoic acid
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3-chloro-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]benzoic acid
CID 107147337
3-chloro-2-[(2,5-dichlorobenzoyl)amino]benzoic acid
CID 107047080
3-chloro-2-[(2-methylbenzoyl)amino]benzoic acid
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3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid
CID 107046744
3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
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2-(bicyclo[3.1.0]hexane-3-carbonylamino)-3-chlorobenzoic acid
CID 107046386

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropanoylamino)-3-chlorobenzoic acid?
The IUPAC name of 2-(3-carboxypropanoylamino)-3-chlorobenzoic acid (CID 110465790) is 2-(3-carboxypropanoylamino)-3-chlorobenzoic acid.
What is the SMILES notation for 2-(3-carboxypropanoylamino)-3-chlorobenzoic acid?
The canonical SMILES for 2-(3-carboxypropanoylamino)-3-chlorobenzoic acid is O=C(O)CCC(=O)Nc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 2-(3-carboxypropanoylamino)-3-chlorobenzoic acid?
The InChIKey is FMCKMIBGILSILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c12-7-3-1-2-6(11(17)18)10(7)13-8(14)4-5-9(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(3-carboxypropanoylamino)-3-chlorobenzoic acid?
2-(3-carboxypropanoylamino)-3-chlorobenzoic acid has a molecular weight of 271.66 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropanoylamino)-3-chlorobenzoic acid is sourced from PubChem (CID 110465790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).