3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid

C13H16N2O4 — CID 112735028

IUPAC3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid
SMILESCc1cccc([N+](=O)[O-])c1NC(CC1CC1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8-3-2-4-11(15(18)19)12(8)14-10(13(16)17)7-9-5-6-9/h2-4,9-10,14H,5-7H2,1H3,(H,16,17)
InChIKeyIJRZFYZPHRJQJU-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.57
Rot. Bonds6

About 3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid

3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid (PubChem CID 112735028) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid
PubChem CID112735028
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid
SMILESCc1cccc([N+](=O)[O-])c1NC(CC1CC1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8-3-2-4-11(15(18)19)12(8)14-10(13(16)17)7-9-5-6-9/h2-4,9-10,14H,5-7H2,1H3,(H,16,17)
InChIKeyIJRZFYZPHRJQJU-UHFFFAOYSA-N
XLogP2.57
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
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CID 113354364
2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
CID 62695587
3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
CID 115551068
N-(2-methyl-6-nitrophenyl)benzamide
CID 4188986
2-[(2-methyl-6-nitroanilino)methyl]cyclohexan-1-ol
CID 79003012
N-bromo-2-methyl-6-nitroaniline
CID 140553007
1-(2-methyl-6-nitrophenyl)-3-phenylurea
CID 3703717
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8930876
2-(benzhydrylamino)-N-(2-methyl-6-nitrophenyl)acetamide
CID 8545864
N-(2-methyl-6-nitrophenyl)-2-piperidin-1-ylacetamide
CID 13478077

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid?
The IUPAC name of 3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid (CID 112735028) is 3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid is Cc1cccc([N+](=O)[O-])c1NC(CC1CC1)C(=O)O.
What is the InChIKey of 3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid?
The InChIKey is IJRZFYZPHRJQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-3-2-4-11(15(18)19)12(8)14-10(13(16)17)7-9-5-6-9/h2-4,9-10,14H,5-7H2,1H3,(H,16,17).
What are the key properties of 3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid?
3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid is sourced from PubChem (CID 112735028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).