2-chloro-6-(prop-2-enoylamino)benzoic acid

C10H8ClNO3 — CID 63723930

IUPAC2-chloro-6-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C10H8ClNO3/c1-2-8(13)12-7-5-3-4-6(11)9(7)10(14)15/h2-5H,1H2,(H,12,13)(H,14,15)
InChIKeyCJDWMQVXBKNSHM-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.16
Rot. Bonds3

About 2-chloro-6-(prop-2-enoylamino)benzoic acid

2-chloro-6-(prop-2-enoylamino)benzoic acid (PubChem CID 63723930) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 2-chloro-6-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(prop-2-enoylamino)benzoic acid
PubChem CID63723930
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name2-chloro-6-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C10H8ClNO3/c1-2-8(13)12-7-5-3-4-6(11)9(7)10(14)15/h2-5H,1H2,(H,12,13)(H,14,15)
InChIKeyCJDWMQVXBKNSHM-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-chloro-2-(prop-2-enoylamino)benzoic acid
CID 107047054
2-(4-aminobutanoylamino)-6-chlorobenzoic acid
CID 63722595
2-chloro-6-(pentanoylamino)benzoic acid
CID 55231346
2-chloro-6-(piperidine-1-carbonylamino)benzoic acid
CID 63722614
2-chloro-6-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 63724110
2-(6-aminohexanoylamino)-6-chlorobenzoic acid
CID 63724633
N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide
CID 166414345
2-chloro-6-[[2-(4-chlorophenyl)acetyl]amino]benzoic acid
CID 63724266
2-chloro-6-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 63724953
CID 11251659
CID 11251659
N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide
CID 54867440
2-[(2-aminobenzoyl)amino]-6-chlorobenzoic acid
CID 63722942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 2-chloro-6-(prop-2-enoylamino)benzoic acid (CID 63723930) is 2-chloro-6-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-6-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 2-chloro-6-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(prop-2-enoylamino)benzoic acid?
The InChIKey is CJDWMQVXBKNSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-2-8(13)12-7-5-3-4-6(11)9(7)10(14)15/h2-5H,1H2,(H,12,13)(H,14,15).
What are the key properties of 2-chloro-6-(prop-2-enoylamino)benzoic acid?
2-chloro-6-(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 2-chloro-6-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 63723930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).