6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile

C13H16N4O3 — CID 103471774

IUPAC6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCC2(O)CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c14-8-10-11(17(19)20)4-5-12(16-10)15-9-13(18)6-2-1-3-7-13/h4-5,18H,1-3,6-7,9H2,(H,15,16)
InChIKeySJUILVMXBNMSOE-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.97
Rot. Bonds4

About 6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile

6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103471774) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103471774
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCC2(O)CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c14-8-10-11(17(19)20)4-5-12(16-10)15-9-13(18)6-2-1-3-7-13/h4-5,18H,1-3,6-7,9H2,(H,15,16)
InChIKeySJUILVMXBNMSOE-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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

1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol
CID 80710451
1-[(6-cyano-5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 103469905
1-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 80842246
6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile
CID 103472094
3-amino-6-[(1-hydroxycyclobutyl)methylamino]pyridine-2-carbonitrile
CID 103469214
1-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 65110529
1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
CID 65122641
1-[[(6-nitroquinolin-2-yl)amino]methyl]cyclobutan-1-ol
CID 115669126
6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103578031
3-[(6-cyano-5-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170824
6-[(1-hydroxycyclopentyl)methylamino]pyridine-2-carbonitrile
CID 65110570
1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol
CID 79815316

Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile (CID 103471774) is 6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile is N#Cc1nc(NCC2(O)CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is SJUILVMXBNMSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-8-10-11(17(19)20)4-5-12(16-10)15-9-13(18)6-2-1-3-7-13/h4-5,18H,1-3,6-7,9H2,(H,15,16).
What are the key properties of 6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile?
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).