6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile

C12H15N5O2 — CID 103472329

IUPAC6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(NC2CCCCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O2/c13-6-9-5-11(17(18)19)12(15-7-9)16-10-3-1-2-4-14-8-10/h5,7,10,14H,1-4,8H2,(H,15,16)
InChIKeyBXIWBQXNVNYNKL-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.42
Rot. Bonds3

About 6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile

6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 103472329) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile
PubChem CID103472329
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(NC2CCCCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O2/c13-6-9-5-11(17(18)19)12(15-7-9)16-10-3-1-2-4-14-8-10/h5,7,10,14H,1-4,8H2,(H,15,16)
InChIKeyBXIWBQXNVNYNKL-UHFFFAOYSA-N
XLogP1.42
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.42
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-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471718
6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103471174
5-nitro-6-[(2-oxopiperidin-3-yl)amino]pyridine-3-carbonitrile
CID 103471557
6-[(2-methylcyclopentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471641
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-(3-cyclopentylpropylamino)-5-nitropyridine-3-carbonitrile
CID 106013027
3-nitro-N-[(3S)-piperidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635602
N-cycloheptyl-3,5-dinitropyridin-2-amine
CID 71836620
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
CID 103472456
2-(azepan-4-ylamino)-5-nitropyridine-3-carbonitrile
CID 107173872

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile (CID 103472329) is 6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile is N#Cc1cnc(NC2CCCCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is BXIWBQXNVNYNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-6-9-5-11(17(18)19)12(15-7-9)16-10-3-1-2-4-14-8-10/h5,7,10,14H,1-4,8H2,(H,15,16).
What are the key properties of 6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile?
6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).