5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid

C11H10ClNO3 — CID 170798138

IUPAC5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
SMILESNC(=O)CC=Cc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H10ClNO3/c12-9-5-4-7(2-1-3-10(13)14)6-8(9)11(15)16/h1-2,4-6H,3H2,(H2,13,14)(H,15,16)
InChIKeyJHTPCXAJZPSDLO-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.93
Rot. Bonds4

About 5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid

5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid (PubChem CID 170798138) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
PubChem CID170798138
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
SMILESNC(=O)CC=Cc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H10ClNO3/c12-9-5-4-7(2-1-3-10(13)14)6-8(9)11(15)16/h1-2,4-6H,3H2,(H2,13,14)(H,15,16)
InChIKeyJHTPCXAJZPSDLO-UHFFFAOYSA-N
XLogP1.93
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-4-methoxyphenyl)but-3-enamide
CID 170797760
4-(3,5-dichloro-4-fluorophenyl)but-3-enamide
CID 170797705
4-(2,6-dichloro-4-pyridinyl)but-3-enamide
CID 170798983
4-(6-chloro-3-pyridinyl)but-3-enamide
CID 170797349
2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid
CID 170798417
methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
CID 170798449
4-(2-chloro-5-hydroxyphenyl)but-3-enamide
CID 170797475
2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid
CID 170797469
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
4-(4-propan-2-ylphenyl)but-3-enamide
CID 170797717
4-(4-prop-1-en-2-ylphenyl)but-3-enamide
CID 170797716
1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 170798683

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid?
The IUPAC name of 5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid (CID 170798138) is 5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid?
The canonical SMILES for 5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid is NC(=O)CC=Cc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid?
The InChIKey is JHTPCXAJZPSDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c12-9-5-4-7(2-1-3-10(13)14)6-8(9)11(15)16/h1-2,4-6H,3H2,(H2,13,14)(H,15,16).
What are the key properties of 5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid?
5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid has a molecular weight of 239.66 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid is sourced from PubChem (CID 170798138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).