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

C16H20N2O5 — CID 120545184

IUPAC2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C16H20N2O5/c1-10-9-11(18(22)23)6-7-12(10)14(19)17-16(2)8-4-3-5-13(16)15(20)21/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVKPUWJUUYWMLPH-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.67
Rot. Bonds4

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

2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120545184) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120545184
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C16H20N2O5/c1-10-9-11(18(22)23)6-7-12(10)14(19)17-16(2)8-4-3-5-13(16)15(20)21/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVKPUWJUUYWMLPH-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid (CID 120545184) is 2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1C(=O)NC1(C)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VKPUWJUUYWMLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10-9-11(18(22)23)6-7-12(10)14(19)17-16(2)8-4-3-5-13(16)15(20)21/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).