4-(pent-4-en-2-ylcarbamoylamino)benzoic acid

C13H16N2O3 — CID 113466795

IUPAC4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
SMILESC=CCC(C)NC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-3-4-9(2)14-13(18)15-11-7-5-10(6-8-11)12(16)17/h3,5-9H,1,4H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyIQYZQDGDGDLYJZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.47
Rot. Bonds5

About 4-(pent-4-en-2-ylcarbamoylamino)benzoic acid

4-(pent-4-en-2-ylcarbamoylamino)benzoic acid (PubChem CID 113466795) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(pent-4-en-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
PubChem CID113466795
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
SMILESC=CCC(C)NC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-3-4-9(2)14-13(18)15-11-7-5-10(6-8-11)12(16)17/h3,5-9H,1,4H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyIQYZQDGDGDLYJZ-UHFFFAOYSA-N
XLogP2.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
CID 113466811
4-(ethenylcarbamoylamino)benzoic acid
CID 76851362
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
4-fluoro-N-pent-4-en-2-ylbenzamide
CID 115631330
4-(hex-5-en-3-yn-2-ylamino)benzoic acid
CID 57049420
4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid
CID 90349208
4-[1-(furan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61199818
3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid
CID 113420057
N-butan-2-yl-4-(5-methylhexan-2-ylcarbamoylamino)benzamide
CID 60569862
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476
4-(propan-2-ylcarbamoylamino)benzamide
CID 47027880
4-[2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168848

Frequently Asked Questions

What is the IUPAC name of 4-(pent-4-en-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-(pent-4-en-2-ylcarbamoylamino)benzoic acid (CID 113466795) is 4-(pent-4-en-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-(pent-4-en-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-(pent-4-en-2-ylcarbamoylamino)benzoic acid is C=CCC(C)NC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(pent-4-en-2-ylcarbamoylamino)benzoic acid?
The InChIKey is IQYZQDGDGDLYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-4-9(2)14-13(18)15-11-7-5-10(6-8-11)12(16)17/h3,5-9H,1,4H2,2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(pent-4-en-2-ylcarbamoylamino)benzoic acid?
4-(pent-4-en-2-ylcarbamoylamino)benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pent-4-en-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 113466795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).