2-[bis(prop-2-enyl)carbamoylamino]benzoic acid

C14H16N2O3 — CID 61193629

IUPAC2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
SMILESC=CCN(CC=C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-3-9-16(10-4-2)14(19)15-12-8-6-5-7-11(12)13(17)18/h3-8H,1-2,9-10H2,(H,15,19)(H,17,18)
InChIKeyOUAZURXMWSMXRV-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.59
Rot. Bonds6

About 2-[bis(prop-2-enyl)carbamoylamino]benzoic acid

2-[bis(prop-2-enyl)carbamoylamino]benzoic acid (PubChem CID 61193629) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
PubChem CID61193629
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
SMILESC=CCN(CC=C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-3-9-16(10-4-2)14(19)15-12-8-6-5-7-11(12)13(17)18/h3-8H,1-2,9-10H2,(H,15,19)(H,17,18)
InChIKeyOUAZURXMWSMXRV-UHFFFAOYSA-N
XLogP2.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79270854
1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea
CID 86987076
3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid
CID 107813895
3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423625
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
CID 63654218
1-(2-hydroxyethyl)-3-phenyl-1-prop-2-enylurea
CID 111423629
1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107400204
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 61193637
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112570
CID 170843062
CID 170843062

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-[bis(prop-2-enyl)carbamoylamino]benzoic acid (CID 61193629) is 2-[bis(prop-2-enyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[bis(prop-2-enyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-[bis(prop-2-enyl)carbamoylamino]benzoic acid is C=CCN(CC=C)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[bis(prop-2-enyl)carbamoylamino]benzoic acid?
The InChIKey is OUAZURXMWSMXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-9-16(10-4-2)14(19)15-12-8-6-5-7-11(12)13(17)18/h3-8H,1-2,9-10H2,(H,15,19)(H,17,18).
What are the key properties of 2-[bis(prop-2-enyl)carbamoylamino]benzoic acid?
2-[bis(prop-2-enyl)carbamoylamino]benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 61193629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).