6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile

C14H17ClN4O — CID 63750103

IUPAC6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CCCN(CCCl)CC2)nc1
InChIInChI=1S/C14H17ClN4O/c15-4-7-18-5-1-6-19(9-8-18)14(20)13-3-2-12(10-16)11-17-13/h2-3,11H,1,4-9H2
InChIKeyYRZOMTNLPGKTHT-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.34
Rot. Bonds3

About 6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile

6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile (PubChem CID 63750103) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile
PubChem CID63750103
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CCCN(CCCl)CC2)nc1
InChIInChI=1S/C14H17ClN4O/c15-4-7-18-5-1-6-19(9-8-18)14(20)13-3-2-12(10-16)11-17-13/h2-3,11H,1,4-9H2
InChIKeyYRZOMTNLPGKTHT-UHFFFAOYSA-N
XLogP1.34
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 63394596
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
6-(4,4-dimethylazepane-1-carbonyl)pyridine-3-carbonitrile
CID 65281399
6-(4-aminopiperidine-1-carbonyl)pyridine-3-carbonitrile
CID 63723580
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 80666142
5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 135092194
6-[4-(dimethylamino)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 63719374
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyridine-3-carbonitrile
CID 78950104
6-[4-(methylaminomethyl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 63724415
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637931
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637927

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile (CID 63750103) is 6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile is N#Cc1ccc(C(=O)N2CCCN(CCCl)CC2)nc1.
What is the InChIKey of 6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile?
The InChIKey is YRZOMTNLPGKTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c15-4-7-18-5-1-6-19(9-8-18)14(20)13-3-2-12(10-16)11-17-13/h2-3,11H,1,4-9H2.
What are the key properties of 6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile?
6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile has a molecular weight of 292.77 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile is sourced from PubChem (CID 63750103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).