3-chloro-2-(prop-2-enoylamino)benzoic acid

C10H8ClNO3 — CID 107047054

IUPAC3-chloro-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C10H8ClNO3/c1-2-8(13)12-9-6(10(14)15)4-3-5-7(9)11/h2-5H,1H2,(H,12,13)(H,14,15)
InChIKeyWAHOJDQWQXQVIO-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.16
Rot. Bonds3

About 3-chloro-2-(prop-2-enoylamino)benzoic acid

3-chloro-2-(prop-2-enoylamino)benzoic acid (PubChem CID 107047054) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 3-chloro-2-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(prop-2-enoylamino)benzoic acid
PubChem CID107047054
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name3-chloro-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C10H8ClNO3/c1-2-8(13)12-9-6(10(14)15)4-3-5-7(9)11/h2-5H,1H2,(H,12,13)(H,14,15)
InChIKeyWAHOJDQWQXQVIO-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
CID 43153770
2-chloro-6-(prop-2-enoylamino)benzoic acid
CID 63723930
3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046550
2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
CID 110465790
3-chloro-2-[(2,5-dichlorobenzoyl)amino]benzoic acid
CID 107047080
3-chloro-2-[(2-methylbenzoyl)amino]benzoic acid
CID 23208226
3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046983
2-(bicyclo[3.1.0]hexane-3-carbonylamino)-3-chlorobenzoic acid
CID 107046386
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
3-chloro-2-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 107046881
2-[(5-bromo-2-chlorobenzoyl)amino]-3-chlorobenzoic acid
CID 107046721
3-chloro-2-[(3-chlorophenyl)carbamoylamino]benzoic acid
CID 107049046

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 3-chloro-2-(prop-2-enoylamino)benzoic acid (CID 107047054) is 3-chloro-2-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 3-chloro-2-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 3-chloro-2-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-(prop-2-enoylamino)benzoic acid?
The InChIKey is WAHOJDQWQXQVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-2-8(13)12-9-6(10(14)15)4-3-5-7(9)11/h2-5H,1H2,(H,12,13)(H,14,15).
What are the key properties of 3-chloro-2-(prop-2-enoylamino)benzoic acid?
3-chloro-2-(prop-2-enoylamino)benzoic acid has a molecular weight of 225.63 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 107047054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).