1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid

C16H20N2O5 — CID 120538568

IUPAC1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H20N2O5/c1-11-10-12(18(22)23)6-7-13(11)14(19)17-16(15(20)21)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyICMVDXYZXXZMIS-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.81
Rot. Bonds4

About 1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid

1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 120538568) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
PubChem CID120538568
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H20N2O5/c1-11-10-12(18(22)23)6-7-13(11)14(19)17-16(15(20)21)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyICMVDXYZXXZMIS-UHFFFAOYSA-N
XLogP2.81
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.81
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 1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-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 1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid (CID 120538568) is 1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is ICMVDXYZXXZMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-11-10-12(18(22)23)6-7-13(11)14(19)17-16(15(20)21)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid?
1-[(2-methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 2.81, 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-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).