cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H12N2O5 — CID 93366490

IUPACcis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C12H12N2O5/c1-6-4-7(14(18)19)2-3-10(6)13-11(15)8-5-9(8)12(16)17/h2-4,8-9H,5H2,1H3,(H,13,15)(H,16,17)/t8-,9+/m1/s1
InChIKeyOIUJYKSHIQUOIS-BDAKNGLRSA-N
MW264.24 g/mol
LogP1.56
Rot. Bonds4

About cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93366490) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93366490
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namecis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C12H12N2O5/c1-6-4-7(14(18)19)2-3-10(6)13-11(15)8-5-9(8)12(16)17/h2-4,8-9H,5H2,1H3,(H,13,15)(H,16,17)/t8-,9+/m1/s1
InChIKeyOIUJYKSHIQUOIS-BDAKNGLRSA-N
XLogP1.56
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.56
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'}

Analyze cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 93366490) is cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is OIUJYKSHIQUOIS-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-6-4-7(14(18)19)2-3-10(6)13-11(15)8-5-9(8)12(16)17/h2-4,8-9H,5H2,1H3,(H,13,15)(H,16,17)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93366490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).