4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine

C12H12N4O2 — CID 62506127

IUPAC4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NCc1ccccn1
InChIInChI=1S/C12H12N4O2/c13-11-7-10(16(17)18)4-5-12(11)15-8-9-3-1-2-6-14-9/h1-7,15H,8,13H2
InChIKeyNPOHTFCBVGWMPS-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.18
Rot. Bonds4

About 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine

4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine (PubChem CID 62506127) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
PubChem CID62506127
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NCc1ccccn1
InChIInChI=1S/C12H12N4O2/c13-11-7-10(16(17)18)4-5-12(11)15-8-9-3-1-2-6-14-9/h1-7,15H,8,13H2
InChIKeyNPOHTFCBVGWMPS-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
2-chloro-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43718883
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 55122037
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
CID 81170399
2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104916973
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine
CID 91671674
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
3-amino-N-methyl-4-(pyridin-2-ylmethylamino)benzamide
CID 82989252
2-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828
2,4-dinitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 71606096

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine (CID 62506127) is 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1NCc1ccccn1.
What is the InChIKey of 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is NPOHTFCBVGWMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-11-7-10(16(17)18)4-5-12(11)15-8-9-3-1-2-6-14-9/h1-7,15H,8,13H2.
What are the key properties of 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine?
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-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 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 62506127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).