4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid

C13H14BrN3O3 — CID 63228803

IUPAC4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(CC#N)N(C)C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H14BrN3O3/c1-8(5-6-15)17(2)13(20)16-11-7-9(14)3-4-10(11)12(18)19/h3-4,7-8H,5H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLPCYAFNECLUIJM-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.91
Rot. Bonds4

About 4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid

4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 63228803) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
PubChem CID63228803
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(CC#N)N(C)C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H14BrN3O3/c1-8(5-6-15)17(2)13(20)16-11-7-9(14)3-4-10(11)12(18)19/h3-4,7-8H,5H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLPCYAFNECLUIJM-UHFFFAOYSA-N
XLogP2.91
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61202518
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63228672
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
CID 63228759
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 63224591
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426178
4-bromo-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63655148
N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide
CID 129381790
4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82939588
3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
CID 107274078
4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61449996

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid (CID 63228803) is 4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid is CC(CC#N)N(C)C(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is LPCYAFNECLUIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-8(5-6-15)17(2)13(20)16-11-7-9(14)3-4-10(11)12(18)19/h3-4,7-8H,5H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 340.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63228803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).