3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid

C16H13BrN2O3 — CID 108906795

IUPAC3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid
SMILESO=C(N/C=C/c1cccc(Br)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13BrN2O3/c17-13-5-1-3-11(9-13)7-8-18-16(22)19-14-6-2-4-12(10-14)15(20)21/h1-10H,(H,20,21)(H2,18,19,22)/b8-7+
InChIKeyJKQNPXDGFAQMPU-BQYQJAHWSA-N
MW361.20 g/mol
LogP3.94
Rot. Bonds4

About 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid

3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid (PubChem CID 108906795) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid
PubChem CID108906795
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid
SMILESO=C(N/C=C/c1cccc(Br)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13BrN2O3/c17-13-5-1-3-11(9-13)7-8-18-16(22)19-14-6-2-4-12(10-14)15(20)21/h1-10H,(H,20,21)(H2,18,19,22)/b8-7+
InChIKeyJKQNPXDGFAQMPU-BQYQJAHWSA-N
XLogP3.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108906804
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)urea
CID 108906934
1-[(E)-2-(3-bromophenyl)ethenyl]-3-naphthalen-2-ylurea
CID 108907013
4-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108906803
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)urea
CID 108906792
N-[3-[[(E)-2-phenylethenyl]carbamoylamino]phenyl]acetamide
CID 108903270
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxyphenyl)urea
CID 108908654
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(2,3-dimethylphenyl)urea
CID 108906906
1-(3-fluorophenyl)-3-[(E)-2-phenylethenyl]urea
CID 108903344
1-(4-bromophenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906048
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(6-methyl-2-pyridinyl)urea
CID 108906986
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-bromophenyl)methyl]urea
CID 108907130

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid (CID 108906795) is 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid is O=C(N/C=C/c1cccc(Br)c1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid?
The InChIKey is JKQNPXDGFAQMPU-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-13-5-1-3-11(9-13)7-8-18-16(22)19-14-6-2-4-12(10-14)15(20)21/h1-10H,(H,20,21)(H2,18,19,22)/b8-7+.
What are the key properties of 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid?
3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid has a molecular weight of 361.20 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 108906795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).