2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid

C12H13BrN2O3 — CID 113480363

IUPAC2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid
SMILESC=CC(C)NC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H13BrN2O3/c1-3-7(2)14-12(18)15-8-4-5-10(13)9(6-8)11(16)17/h3-7H,1H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyTVPGXWZGOHKHIP-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.84
Rot. Bonds4

About 2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid

2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid (PubChem CID 113480363) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid
PubChem CID113480363
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid
SMILESC=CC(C)NC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H13BrN2O3/c1-3-7(2)14-12(18)15-8-4-5-10(13)9(6-8)11(16)17/h3-7H,1H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyTVPGXWZGOHKHIP-UHFFFAOYSA-N
XLogP2.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.84
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

2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 115296717
2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
CID 102699767
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326521
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232534

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid (CID 113480363) is 2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid is C=CC(C)NC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid?
The InChIKey is TVPGXWZGOHKHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-3-7(2)14-12(18)15-8-4-5-10(13)9(6-8)11(16)17/h3-7H,1H2,2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid?
2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid has a molecular weight of 313.15 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 113480363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).