5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid

C12H12ClNO3 — CID 29069723

IUPAC5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid
SMILESCC(C)=CC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H12ClNO3/c1-7(2)5-11(15)14-10-4-3-8(13)6-9(10)12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyJRTGYCODOAKCPZ-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.94
Rot. Bonds3

About 5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid

5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid (PubChem CID 29069723) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid
PubChem CID29069723
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid
SMILESCC(C)=CC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H12ClNO3/c1-7(2)5-11(15)14-10-4-3-8(13)6-9(10)12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyJRTGYCODOAKCPZ-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.94
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-(2,4-dichlorophenyl)-3-methylbut-2-enamide
CID 19177474
2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid
CID 151020051
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
5-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoic acid
CID 10427632
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
N-(2-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 30734863
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
2-acetyl-5-chlorobenzoic acid
CID 11229391
5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61197814

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid (CID 29069723) is 5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid is CC(C)=CC(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid?
The InChIKey is JRTGYCODOAKCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-7(2)5-11(15)14-10-4-3-8(13)6-9(10)12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid?
5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid has a molecular weight of 253.69 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid is sourced from PubChem (CID 29069723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).