4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid

C13H14BrN3O3 — CID 107814077

IUPAC4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid
SMILESCCN(CCC#N)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H14BrN3O3/c1-2-17(7-3-6-15)13(20)16-11-8-9(12(18)19)4-5-10(11)14/h4-5,8H,2-3,7H2,1H3,(H,16,20)(H,18,19)
InChIKeySXQPSSWJJJNWOL-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.91
Rot. Bonds5

About 4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid

4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid (PubChem CID 107814077) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid
PubChem CID107814077
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid
SMILESCCN(CCC#N)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H14BrN3O3/c1-2-17(7-3-6-15)13(20)16-11-8-9(12(18)19)4-5-10(11)14/h4-5,8H,2-3,7H2,1H3,(H,16,20)(H,18,19)
InChIKeySXQPSSWJJJNWOL-UHFFFAOYSA-N
XLogP2.91
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid
CID 107813895
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107814332
4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid
CID 107814093
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-[[butyl(ethyl)carbamoyl]amino]-3-hydroxybenzoic acid
CID 61186414
5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid
CID 63024009
3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 63286808
4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 107814363
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid
CID 61190821

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid (CID 107814077) is 4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid is CCN(CCC#N)C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid?
The InChIKey is SXQPSSWJJJNWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-2-17(7-3-6-15)13(20)16-11-8-9(12(18)19)4-5-10(11)14/h4-5,8H,2-3,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid?
4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid has a molecular weight of 340.18 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 107814077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).