3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine

C13H13N3O2 — CID 572615

IUPAC3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine
SMILES[H]/N=c1\c(C)cccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-10-5-4-8-15(13(10)14)9-11-6-2-3-7-12(11)16(17)18/h2-8,14H,9H2,1H3/b14-13+
InChIKeyXWSBIOLYPVIHGD-BUHFOSPRSA-N
MW243.27 g/mol
LogP2.23
Rot. Bonds3

About 3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine

3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine (PubChem CID 572615) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine.

Molecular Properties

Compound Name3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine
PubChem CID572615
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine
SMILES[H]/N=c1\c(C)cccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-10-5-4-8-15(13(10)14)9-11-6-2-3-7-12(11)16(17)18/h2-8,14H,9H2,1H3/b14-13+
InChIKeyXWSBIOLYPVIHGD-BUHFOSPRSA-N
XLogP2.23
TPSA71.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
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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Related Compounds

2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
CID 170878299
N-ethyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101759
5-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-one
CID 70330688
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402631
1-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064
[1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide
CID 19815497
[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66410135
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66401344
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine?
The IUPAC name of 3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine (CID 572615) is 3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine.
What is the SMILES notation for 3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine?
The canonical SMILES for 3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine is [H]/N=c1\c(C)cccn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine?
The InChIKey is XWSBIOLYPVIHGD-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-10-5-4-8-15(13(10)14)9-11-6-2-3-7-12(11)16(17)18/h2-8,14H,9H2,1H3/b14-13+.
What are the key properties of 3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine?
3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine has a molecular weight of 243.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine is sourced from PubChem (CID 572615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).