4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid

C12H15BrN2O3 — CID 107813901

IUPAC4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
SMILESCCC(C)NC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-3-7(2)14-12(18)15-10-6-8(11(16)17)4-5-9(10)13/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyCEUIYTCWVAGSNX-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.07
Rot. Bonds4

About 4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid

4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid (PubChem CID 107813901) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
PubChem CID107813901
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
SMILESCCC(C)NC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-3-7(2)14-12(18)15-10-6-8(11(16)17)4-5-9(10)13/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyCEUIYTCWVAGSNX-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
1-[(2R)-butan-2-yl]-3-(2,5-dibromophenyl)urea
CID 51945845
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 107814140
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 107814305
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea
CID 110612625
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid (CID 107813901) is 4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid is CCC(C)NC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is CEUIYTCWVAGSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-7(2)14-12(18)15-10-6-8(11(16)17)4-5-9(10)13/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid?
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 315.17 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107813901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).