2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid

C11H11ClN2O3 — CID 168638081

IUPAC2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
SMILESN#Cc1ccc(NCC(O)CCl)c(C(=O)O)c1
InChIInChI=1S/C11H11ClN2O3/c12-4-8(15)6-14-10-2-1-7(5-13)3-9(10)11(16)17/h1-3,8,14-15H,4,6H2,(H,16,17)
InChIKeyNEUGRPGMNVHFMV-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.27
Rot. Bonds5

About 2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid

2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid (PubChem CID 168638081) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
PubChem CID168638081
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
SMILESN#Cc1ccc(NCC(O)CCl)c(C(=O)O)c1
InChIInChI=1S/C11H11ClN2O3/c12-4-8(15)6-14-10-2-1-7(5-13)3-9(10)11(16)17/h1-3,8,14-15H,4,6H2,(H,16,17)
InChIKeyNEUGRPGMNVHFMV-UHFFFAOYSA-N
XLogP1.27
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
CID 168636336
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile
CID 168641046
5-cyano-2-(cyclopentylamino)benzoic acid
CID 22467532
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133458309
5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid
CID 126666656
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
4-cyano-2-(methylamino)benzoic acid
CID 130869011

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid?
The IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid (CID 168638081) is 2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid.
What is the SMILES notation for 2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid?
The canonical SMILES for 2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid is N#Cc1ccc(NCC(O)CCl)c(C(=O)O)c1.
What is the InChIKey of 2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid?
The InChIKey is NEUGRPGMNVHFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-4-8(15)6-14-10-2-1-7(5-13)3-9(10)11(16)17/h1-3,8,14-15H,4,6H2,(H,16,17).
What are the key properties of 2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid?
2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid has a molecular weight of 254.67 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid is sourced from PubChem (CID 168638081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).