4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid

C12H10ClN3O4 — CID 43348173

IUPAC4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1ccc(NC(=O)NC(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C12H10ClN3O4/c13-9-5-8(2-1-7(9)6-14)15-12(20)16-10(17)3-4-11(18)19/h1-2,5H,3-4H2,(H,18,19)(H2,15,16,17,20)
InChIKeyKOCAQVADLHDBJQ-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.72
Rot. Bonds4

About 4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid

4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 43348173) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID43348173
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1ccc(NC(=O)NC(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C12H10ClN3O4/c13-9-5-8(2-1-7(9)6-14)15-12(20)16-10(17)3-4-11(18)19/h1-2,5H,3-4H2,(H,18,19)(H2,15,16,17,20)
InChIKeyKOCAQVADLHDBJQ-UHFFFAOYSA-N
XLogP1.72
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
N-(3-chloro-4-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80741182
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572940
N-(3-chloro-4-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2448530
4-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782603
4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746010
6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447322
N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide
CID 36586008
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367
N-(3-chloro-4-cyanophenyl)-4-phenylbenzamide
CID 2113579

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid (CID 43348173) is 4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid is N#Cc1ccc(NC(=O)NC(=O)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is KOCAQVADLHDBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c13-9-5-8(2-1-7(9)6-14)15-12(20)16-10(17)3-4-11(18)19/h1-2,5H,3-4H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 295.68 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43348173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).