2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid

C11H10ClNO3 — CID 20793404

IUPAC2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid
SMILESC=C(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H10ClNO3/c1-6(2)10(14)13-7-3-4-8(11(15)16)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)(H,15,16)
InChIKeyOTMOJSBGVDPQAV-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.55
Rot. Bonds3

About 2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid

2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid (PubChem CID 20793404) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid
PubChem CID20793404
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid
SMILESC=C(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H10ClNO3/c1-6(2)10(14)13-7-3-4-8(11(15)16)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)(H,15,16)
InChIKeyOTMOJSBGVDPQAV-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.55
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

N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
4-(but-2-enoylamino)-2-chlorobenzoic acid
CID 61398495
sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate
CID 23715008
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
CID 61398318
2-chloro-4-[(4-hydroxybenzoyl)amino]benzoic acid
CID 61398494
N-(4-benzoyl-3-hydroxyphenyl)-2-methylprop-2-enamide
CID 139798342
(Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid
CID 70491440
2-chloro-4-[[methyl(phenyl)carbamoyl]amino]benzoic acid
CID 61398621
2-chloro-4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61399223

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid (CID 20793404) is 2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid is C=C(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid?
The InChIKey is OTMOJSBGVDPQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-6(2)10(14)13-7-3-4-8(11(15)16)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid?
2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid has a molecular weight of 239.66 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid is sourced from PubChem (CID 20793404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).