3-(benzylcarbamoylamino)-4-bromobenzoic acid

C15H13BrN2O3 — CID 107812654

IUPAC3-(benzylcarbamoylamino)-4-bromobenzoic acid
SMILESO=C(NCc1ccccc1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C15H13BrN2O3/c16-12-7-6-11(14(19)20)8-13(12)18-15(21)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)(H2,17,18,21)
InChIKeyJWRDXSHBEZQDMM-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.47
Rot. Bonds4

About 3-(benzylcarbamoylamino)-4-bromobenzoic acid

3-(benzylcarbamoylamino)-4-bromobenzoic acid (PubChem CID 107812654) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 3-(benzylcarbamoylamino)-4-bromobenzoic acid.

Molecular Properties

Compound Name3-(benzylcarbamoylamino)-4-bromobenzoic acid
PubChem CID107812654
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name3-(benzylcarbamoylamino)-4-bromobenzoic acid
SMILESO=C(NCc1ccccc1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C15H13BrN2O3/c16-12-7-6-11(14(19)20)8-13(12)18-15(21)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)(H2,17,18,21)
InChIKeyJWRDXSHBEZQDMM-UHFFFAOYSA-N
XLogP3.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 107813940
1-benzyl-3-(2-bromo-5-chlorophenyl)urea
CID 103786178
4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 107813898
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106295220
5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid
CID 130551080
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148

Frequently Asked Questions

What is the IUPAC name of 3-(benzylcarbamoylamino)-4-bromobenzoic acid?
The IUPAC name of 3-(benzylcarbamoylamino)-4-bromobenzoic acid (CID 107812654) is 3-(benzylcarbamoylamino)-4-bromobenzoic acid.
What is the SMILES notation for 3-(benzylcarbamoylamino)-4-bromobenzoic acid?
The canonical SMILES for 3-(benzylcarbamoylamino)-4-bromobenzoic acid is O=C(NCc1ccccc1)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-(benzylcarbamoylamino)-4-bromobenzoic acid?
The InChIKey is JWRDXSHBEZQDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-12-7-6-11(14(19)20)8-13(12)18-15(21)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-(benzylcarbamoylamino)-4-bromobenzoic acid?
3-(benzylcarbamoylamino)-4-bromobenzoic acid has a molecular weight of 349.18 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamoylamino)-4-bromobenzoic acid is sourced from PubChem (CID 107812654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).