6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine

C12H12N4O2 — CID 80648081

IUPAC6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
SMILESNc1cccc(NCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N4O2/c13-11-5-2-6-12(15-11)14-8-9-3-1-4-10(7-9)16(17)18/h1-7H,8H2,(H3,13,14,15)
InChIKeyNAEYOZNDZRONET-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.18
Rot. Bonds4

About 6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine

6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine (PubChem CID 80648081) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
PubChem CID80648081
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
SMILESNc1cccc(NCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N4O2/c13-11-5-2-6-12(15-11)14-8-9-3-1-4-10(7-9)16(17)18/h1-7H,8H2,(H3,13,14,15)
InChIKeyNAEYOZNDZRONET-UHFFFAOYSA-N
XLogP2.18
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 79826302
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 55083921
6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
CID 106194828
6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
CID 66451490
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
CID 80647387
4-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
CID 114071056
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
N-[(3-nitrophenyl)methyl]-3-phenylpyrido[2,3-b]pyrazin-6-amine
CID 22725005
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
CID 106194863

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine?
The IUPAC name of 6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine (CID 80648081) is 6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine.
What is the SMILES notation for 6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine?
The canonical SMILES for 6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine is Nc1cccc(NCc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine?
The InChIKey is NAEYOZNDZRONET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-11-5-2-6-12(15-11)14-8-9-3-1-4-10(7-9)16(17)18/h1-7H,8H2,(H3,13,14,15).
What are the key properties of 6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine?
6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine has a molecular weight of 244.25 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine is sourced from PubChem (CID 80648081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).