2-chloro-4-(prop-2-enylamino)benzoic acid

C10H10ClNO2 — CID 62945583

IUPAC2-chloro-4-(prop-2-enylamino)benzoic acid
SMILESC=CCNc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H10ClNO2/c1-2-5-12-7-3-4-8(10(13)14)9(11)6-7/h2-4,6,12H,1,5H2,(H,13,14)
InChIKeyQUCKGDQTWHFHKS-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.64
Rot. Bonds4

About 2-chloro-4-(prop-2-enylamino)benzoic acid

2-chloro-4-(prop-2-enylamino)benzoic acid (PubChem CID 62945583) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-chloro-4-(prop-2-enylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(prop-2-enylamino)benzoic acid
PubChem CID62945583
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name2-chloro-4-(prop-2-enylamino)benzoic acid
SMILESC=CCNc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H10ClNO2/c1-2-5-12-7-3-4-8(10(13)14)9(11)6-7/h2-4,6,12H,1,5H2,(H,13,14)
InChIKeyQUCKGDQTWHFHKS-UHFFFAOYSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 115455535
2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid
CID 119179002
2-chloro-4-[3-(diethylamino)propylamino]benzoic acid
CID 55151863
2-chloro-4-(methanethioylamino)benzoic acid
CID 177332545
3,5-dichloro-2-(prop-2-enylamino)benzoic acid
CID 2424073
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
CID 63963389
2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 114009467
2-chloro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830913
2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
CID 106137645

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(prop-2-enylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(prop-2-enylamino)benzoic acid (CID 62945583) is 2-chloro-4-(prop-2-enylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(prop-2-enylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(prop-2-enylamino)benzoic acid is C=CCNc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(prop-2-enylamino)benzoic acid?
The InChIKey is QUCKGDQTWHFHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-2-5-12-7-3-4-8(10(13)14)9(11)6-7/h2-4,6,12H,1,5H2,(H,13,14).
What are the key properties of 2-chloro-4-(prop-2-enylamino)benzoic acid?
2-chloro-4-(prop-2-enylamino)benzoic acid has a molecular weight of 211.65 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(prop-2-enylamino)benzoic acid is sourced from PubChem (CID 62945583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).