N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine

C7H9N3O2 — CID 163807481

IUPACN-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine
SMILESC/N=C/C1=NC=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H9N3O2/c1-8-4-6-2-3-7(5-9-6)10(11)12/h4-5H,2-3H2,1H3/b8-4+
InChIKeyNKGZNAXCKLGMQJ-XBXARRHUSA-N
MW167.17 g/mol
LogP1.04
Rot. Bonds2

About N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine

N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine (PubChem CID 163807481) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine.

Molecular Properties

Compound NameN-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine
PubChem CID163807481
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC NameN-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine
SMILESC/N=C/C1=NC=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H9N3O2/c1-8-4-6-2-3-7(5-9-6)10(11)12/h4-5H,2-3H2,1H3/b8-4+
InChIKeyNKGZNAXCKLGMQJ-XBXARRHUSA-N
XLogP1.04
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine 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

3-nitrocyclopent-2-en-1-one
CID 12657513
1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623762
4-nitrocyclohexa-1,3-diene-1-carbaldehyde
CID 89278893
(4-nitrocyclohexa-1,3-dien-1-yl)methanol
CID 171521751
2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene
CID 142966788
1-chloro-2,4-dinitrocyclohexa-1,3-diene
CID 19935349
ethane;1-nitrocyclohexene
CID 123419787
N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine
CID 163868016
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
1-(4-fluoro-3-nitrophenyl)-N-methylmethanimine
CID 13349118
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 144787075

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine?
The IUPAC name of N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine (CID 163807481) is N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine.
What is the SMILES notation for N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine?
The canonical SMILES for N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine is C/N=C/C1=NC=C([N+](=O)[O-])CC1.
What is the InChIKey of N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine?
The InChIKey is NKGZNAXCKLGMQJ-XBXARRHUSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-8-4-6-2-3-7(5-9-6)10(11)12/h4-5H,2-3H2,1H3/b8-4+.
What are the key properties of N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine?
N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine has a molecular weight of 167.17 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine is sourced from PubChem (CID 163807481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).