3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile

C12H14N4O3 — CID 103471500

IUPAC3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile
SMILESN#Cc1nc(NCC2CCCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c13-7-10-11(16(17)18)4-5-12(15-10)14-8-9-3-1-2-6-19-9/h4-5,9H,1-3,6,8H2,(H,14,15)
InChIKeyPRCTWRBMHVMMAA-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.84
Rot. Bonds4

About 3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile

3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile (PubChem CID 103471500) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile
PubChem CID103471500
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile
SMILESN#Cc1nc(NCC2CCCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c13-7-10-11(16(17)18)4-5-12(15-10)14-8-9-3-1-2-6-19-9/h4-5,9H,1-3,6,8H2,(H,14,15)
InChIKeyPRCTWRBMHVMMAA-UHFFFAOYSA-N
XLogP1.84
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.84
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

6-(morpholin-2-ylmethylamino)-3-nitropyridine-2-carbonitrile
CID 103472615
6-[(4-ethylcyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471316
6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103578031
3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile
CID 103472537
6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
CID 103472204
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
6-chloro-4-nitro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 113346443
6-[(2-aminocyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472216
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
6-methyl-5-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 80718009
6-[(2-ethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471422
6-N-(oxan-2-ylmethyl)pyridine-2,3,6-triamine
CID 79825613

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile?
The IUPAC name of 3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile (CID 103471500) is 3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile?
The canonical SMILES for 3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile is N#Cc1nc(NCC2CCCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile?
The InChIKey is PRCTWRBMHVMMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-7-10-11(16(17)18)4-5-12(15-10)14-8-9-3-1-2-6-19-9/h4-5,9H,1-3,6,8H2,(H,14,15).
What are the key properties of 3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile?
3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile has a molecular weight of 262.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 103471500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).