4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine

C12H12N4O2 — CID 91671674

IUPAC4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine
SMILESNc1cc(NCc2ccccn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c13-11-7-9(4-5-12(11)16(17)18)15-8-10-3-1-2-6-14-10/h1-7,15H,8,13H2
InChIKeyYKDRZYFJWMNKMK-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.18
Rot. Bonds4

About 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine

4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine (PubChem CID 91671674) 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-1,3-diamine.

Molecular Properties

Compound Name4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine
PubChem CID91671674
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine
SMILESNc1cc(NCc2ccccn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c13-11-7-9(4-5-12(11)16(17)18)15-8-10-3-1-2-6-14-10/h1-7,15H,8,13H2
InChIKeyYKDRZYFJWMNKMK-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

1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749300
1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749506
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749266
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 62506127
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
6-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 80718363
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749175
2-nitro-5-pyridin-2-ylaniline
CID 89158283
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine (CID 91671674) is 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine is Nc1cc(NCc2ccccn2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is YKDRZYFJWMNKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-11-7-9(4-5-12(11)16(17)18)15-8-10-3-1-2-6-14-10/h1-7,15H,8,13H2.
What are the key properties of 4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine?
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-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-1,3-diamine is sourced from PubChem (CID 91671674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).