6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile

C13H16N4O3 — CID 103578031

IUPAC6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCC2CCCC(O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c14-7-11-12(17(19)20)4-5-13(16-11)15-8-9-2-1-3-10(18)6-9/h4-5,9-10,18H,1-3,6,8H2,(H,15,16)
InChIKeyHVBRXONZDOGKGG-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.82
Rot. Bonds4

About 6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile

6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103578031) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103578031
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCC2CCCC(O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c14-7-11-12(17(19)20)4-5-13(16-11)15-8-9-2-1-3-10(18)6-9/h4-5,9-10,18H,1-3,6,8H2,(H,15,16)
InChIKeyHVBRXONZDOGKGG-UHFFFAOYSA-N
XLogP1.82
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
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-[(4-ethylcyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471316
3-[[[6-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclohexan-1-ol
CID 106138420
3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile
CID 103472537
3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile
CID 103471500
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid
CID 106136562
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106138108
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 114147342
6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
CID 103472204
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106136778
2-[(3-hydroxycyclohexyl)methylamino]-6-methylpyridine-3-carbonitrile
CID 103878080

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile (CID 103578031) is 6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile is N#Cc1nc(NCC2CCCC(O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is HVBRXONZDOGKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-7-11-12(17(19)20)4-5-13(16-11)15-8-9-2-1-3-10(18)6-9/h4-5,9-10,18H,1-3,6,8H2,(H,15,16).
What are the key properties of 6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile?
6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103578031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).