2,4-dinitro-N-(pyridin-2-ylmethyl)aniline

C12H10N4O4 — CID 3442927

IUPAC2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O4/c17-15(18)10-4-5-11(12(7-10)16(19)20)14-8-9-3-1-2-6-13-9/h1-7,14H,8H2
InChIKeyCEUGRNPNYJVLJQ-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.51
Rot. Bonds5

About 2,4-dinitro-N-(pyridin-2-ylmethyl)aniline

2,4-dinitro-N-(pyridin-2-ylmethyl)aniline (PubChem CID 3442927) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2,4-dinitro-N-(pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
PubChem CID3442927
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O4/c17-15(18)10-4-5-11(12(7-10)16(19)20)14-8-9-3-1-2-6-13-9/h1-7,14H,8H2
InChIKeyCEUGRNPNYJVLJQ-UHFFFAOYSA-N
XLogP2.51
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 62506127
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
2-chloro-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43718883
2,4-dinitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 71606096
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 46265007
2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104916973
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
4-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5323407
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(pyridin-2-ylmethyl)aniline?
The IUPAC name of 2,4-dinitro-N-(pyridin-2-ylmethyl)aniline (CID 3442927) is 2,4-dinitro-N-(pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-(pyridin-2-ylmethyl)aniline?
The canonical SMILES for 2,4-dinitro-N-(pyridin-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-(pyridin-2-ylmethyl)aniline?
The InChIKey is CEUGRNPNYJVLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c17-15(18)10-4-5-11(12(7-10)16(19)20)14-8-9-3-1-2-6-13-9/h1-7,14H,8H2.
What are the key properties of 2,4-dinitro-N-(pyridin-2-ylmethyl)aniline?
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline has a molecular weight of 274.24 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 3442927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).