N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine

C12H18N3O2+ — CID 7747396

IUPACN-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine
SMILESCN(c1ccc([N+](=O)[O-])c[nH+]1)C1CCCCC1
InChIInChI=1S/C12H17N3O2/c1-14(10-5-3-2-4-6-10)12-8-7-11(9-13-12)15(16)17/h7-10H,2-6H2,1H3/p+1
InChIKeyZTQQYQLRIZWCNT-UHFFFAOYSA-O
MW236.29 g/mol
LogP2.18
Rot. Bonds3

About N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine

N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine (PubChem CID 7747396) has the molecular formula C12H18N3O2+ and a molecular weight of 236.29 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine
PubChem CID7747396
Molecular FormulaC12H18N3O2+
Molecular Weight236.29 g/mol
Exact Mass236.14
IUPAC NameN-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine
SMILESCN(c1ccc([N+](=O)[O-])c[nH+]1)C1CCCCC1
InChIInChI=1S/C12H17N3O2/c1-14(10-5-3-2-4-6-10)12-8-7-11(9-13-12)15(16)17/h7-10H,2-6H2,1H3/p+1
InChIKeyZTQQYQLRIZWCNT-UHFFFAOYSA-O
XLogP2.18
TPSA60.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
N-benzyl-N-methyl-5-nitropyridin-1-ium-2-amine
CID 7747397
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
4-(N-methyl-4-nitroanilino)cyclohexan-1-one
CID 79120446
3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80762054
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681158
2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681162
N-cyclohexyl-N-ethyl-4-nitrobenzenesulfonamide
CID 3319709
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916
N-cyclopentyl-N-(3-nitrophenyl)methanesulfonamide
CID 67610034

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine?
The IUPAC name of N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine (CID 7747396) is N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine is CN(c1ccc([N+](=O)[O-])c[nH+]1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine?
The InChIKey is ZTQQYQLRIZWCNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O2/c1-14(10-5-3-2-4-6-10)12-8-7-11(9-13-12)15(16)17/h7-10H,2-6H2,1H3/p+1.
What are the key properties of N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine?
N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine has a molecular weight of 236.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 7747396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).