4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid

C12H13ClN2O3 — CID 113465867

IUPAC4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid
SMILESC=CCCNC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H13ClN2O3/c1-2-3-6-14-12(18)15-10-5-4-8(11(16)17)7-9(10)13/h2,4-5,7H,1,3,6H2,(H,16,17)(H2,14,15,18)
InChIKeyZKWTYKSIBIXEGK-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.74
Rot. Bonds5

About 4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid

4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid (PubChem CID 113465867) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid
PubChem CID113465867
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid
SMILESC=CCCNC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H13ClN2O3/c1-2-3-6-14-12(18)15-10-5-4-8(11(16)17)7-9(10)13/h2,4-5,7H,1,3,6H2,(H,16,17)(H2,14,15,18)
InChIKeyZKWTYKSIBIXEGK-UHFFFAOYSA-N
XLogP2.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
CID 113465862
3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469438
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 65231714
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
CID 104829282
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
4-(but-2-enoylamino)-3-chlorobenzoic acid
CID 77034162
3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid
CID 83019821
3-chloro-4-[[2-(2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 80722030
4-(but-3-enoxymethyl)-3-chlorobenzoic acid
CID 102670104

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid?
The IUPAC name of 4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid (CID 113465867) is 4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid?
The canonical SMILES for 4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid is C=CCCNC(=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid?
The InChIKey is ZKWTYKSIBIXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-2-3-6-14-12(18)15-10-5-4-8(11(16)17)7-9(10)13/h2,4-5,7H,1,3,6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid?
4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid has a molecular weight of 268.70 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid is sourced from PubChem (CID 113465867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).