1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H12N2O6 — CID 62881395

IUPAC1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H12N2O6/c1-20-9-6-7(14(18)19)2-3-8(9)13-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyUPADLHTVIYWJTK-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.41
Rot. Bonds5

About 1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62881395) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62881395
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H12N2O6/c1-20-9-6-7(14(18)19)2-3-8(9)13-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyUPADLHTVIYWJTK-UHFFFAOYSA-N
XLogP1.41
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096808
2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 4080153
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
1-[(4-methoxy-2,3-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181819
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
1-amino-N-(2-methoxy-5-nitrophenyl)cyclopentane-1-carboxamide
CID 60867927

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 62881395) is 1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid is COc1cc([N+](=O)[O-])ccc1NC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is UPADLHTVIYWJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-20-9-6-7(14(18)19)2-3-8(9)13-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62881395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).