3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid

C13H15N3O3 — CID 63228357

IUPAC3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(CC#N)N(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c1-9(6-7-14)16(2)13(19)15-11-5-3-4-10(8-11)12(17)18/h3-5,8-9H,6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyRSGMHUHVTIKLIY-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.15
Rot. Bonds4

About 3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid

3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 63228357) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
PubChem CID63228357
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(CC#N)N(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c1-9(6-7-14)16(2)13(19)15-11-5-3-4-10(8-11)12(17)18/h3-5,8-9H,6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyRSGMHUHVTIKLIY-UHFFFAOYSA-N
XLogP2.15
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea
CID 97048245
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865
N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide
CID 129381790
3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 61192789
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-phenylmethoxyphenyl)urea
CID 71857269
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 99631966
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
1-(1-cyanopropan-2-yl)-1-methyl-3-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)urea
CID 84597798

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid (CID 63228357) is 3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid is CC(CC#N)N(C)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is RSGMHUHVTIKLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(6-7-14)16(2)13(19)15-11-5-3-4-10(8-11)12(17)18/h3-5,8-9H,6H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63228357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).