2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile

C13H17ClN4O — CID 107224069

IUPAC2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(N2CCCN(CCO)CC2)c1
InChIInChI=1S/C13H17ClN4O/c14-12-8-11(10-15)9-13(16-12)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7H2
InChIKeyNVLAKZUWXMGOQO-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.11
Rot. Bonds3

About 2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile

2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile (PubChem CID 107224069) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile
PubChem CID107224069
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(N2CCCN(CCO)CC2)c1
InChIInChI=1S/C13H17ClN4O/c14-12-8-11(10-15)9-13(16-12)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7H2
InChIKeyNVLAKZUWXMGOQO-UHFFFAOYSA-N
XLogP1.11
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile (CID 107224069) is 2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile is N#Cc1cc(Cl)nc(N2CCCN(CCO)CC2)c1.
What is the InChIKey of 2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile?
The InChIKey is NVLAKZUWXMGOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c14-12-8-11(10-15)9-13(16-12)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7H2.
What are the key properties of 2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile?
2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile has a molecular weight of 280.76 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 107224069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).