4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile

C12H14N4O — CID 83894257

IUPAC4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCCNCC2)ccn1
InChIInChI=1S/C12H14N4O/c13-9-11-8-10(2-4-15-11)12(17)16-6-1-3-14-5-7-16/h2,4,8,14H,1,3,5-7H2
InChIKeyKNEYBBPACFSRPR-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.39
Rot. Bonds1

About 4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile

4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile (PubChem CID 83894257) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile
PubChem CID83894257
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCCNCC2)ccn1
InChIInChI=1S/C12H14N4O/c13-9-11-8-10(2-4-15-11)12(17)16-6-1-3-14-5-7-16/h2,4,8,14H,1,3,5-7H2
InChIKeyKNEYBBPACFSRPR-UHFFFAOYSA-N
XLogP0.39
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
CID 110485142
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469134
methyl 1-(2-cyanopyridine-4-carbonyl)piperidine-4-carboxylate
CID 112531668
4-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 62926420
1,4-diazepan-1-yl(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 119414334
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051
1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
CID 63183784
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone
CID 119414516
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 119415903

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile (CID 83894257) is 4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile is N#Cc1cc(C(=O)N2CCCNCC2)ccn1.
What is the InChIKey of 4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile?
The InChIKey is KNEYBBPACFSRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-9-11-8-10(2-4-15-11)12(17)16-6-1-3-14-5-7-16/h2,4,8,14H,1,3,5-7H2.
What are the key properties of 4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile?
4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile is sourced from PubChem (CID 83894257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).