2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid

C13H16N2O4 — CID 64668874

IUPAC2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid
SMILESCc1ccc(NC(C)(C(=O)O)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-8-3-6-10(7-11(8)15(18)19)14-13(2,12(16)17)9-4-5-9/h3,6-7,9,14H,4-5H2,1-2H3,(H,16,17)
InChIKeyHGAZOLUBFJBPBL-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.57
Rot. Bonds5

About 2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid

2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid (PubChem CID 64668874) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid
PubChem CID64668874
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid
SMILESCc1ccc(NC(C)(C(=O)O)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-8-3-6-10(7-11(8)15(18)19)14-13(2,12(16)17)9-4-5-9/h3,6-7,9,14H,4-5H2,1-2H3,(H,16,17)
InChIKeyHGAZOLUBFJBPBL-UHFFFAOYSA-N
XLogP2.57
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 55131899
2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid
CID 65266182
2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-cyclopropylpropanoic acid
CID 79825656
2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid
CID 64668069
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
CID 82834000
2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
CID 62822499
2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid
CID 66111434
2-(3-bromoanilino)-2-cyclopropylpropanoic acid
CID 60994138
2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid
CID 64669460
2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
CID 65266332
1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid
CID 62911078

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid (CID 64668874) is 2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid is Cc1ccc(NC(C)(C(=O)O)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid?
The InChIKey is HGAZOLUBFJBPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-3-6-10(7-11(8)15(18)19)14-13(2,12(16)17)9-4-5-9/h3,6-7,9,14H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid?
2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid is sourced from PubChem (CID 64668874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).