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

C12H12N2O5 — CID 62096808

IUPAC1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H12N2O5/c1-7-6-8(14(18)19)2-3-9(7)13-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyTVMDHELEGITBCI-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.71
Rot. Bonds4

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

1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62096808) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62096808
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H12N2O5/c1-7-6-8(14(18)19)2-3-9(7)13-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyTVMDHELEGITBCI-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62881395
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(2-methyl-4-nitrophenyl)cyclohexane-1-carboxamide
CID 5203706
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93366490
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331123
2-methyl-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 45097641
N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
(2-methyl-4-nitrophenyl)thiourea
CID 3723044
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
2,2-dichloro-1-methyl-N-(2-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 43004763

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 62096808) is 1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1NC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is TVMDHELEGITBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-7-6-8(14(18)19)2-3-9(7)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-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62096808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).