1-(5-chloro-3-pyridinyl)-1,4-diazepane

C10H14ClN3 — CID 11701287

IUPAC1-(5-chloro-3-pyridinyl)-1,4-diazepane
SMILESClc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C10H14ClN3/c11-9-6-10(8-13-7-9)14-4-1-2-12-3-5-14/h6-8,12H,1-5H2
InChIKeyLYMBELAAKZROPC-UHFFFAOYSA-N
MW211.70 g/mol
LogP1.53
Rot. Bonds1

About 1-(5-chloro-3-pyridinyl)-1,4-diazepane

1-(5-chloro-3-pyridinyl)-1,4-diazepane (PubChem CID 11701287) has the molecular formula C10H14ClN3 and a molecular weight of 211.70 g/mol. Its IUPAC name is 1-(5-chloro-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chloro-3-pyridinyl)-1,4-diazepane
PubChem CID11701287
Molecular FormulaC10H14ClN3
Molecular Weight211.70 g/mol
Exact Mass211.09
IUPAC Name1-(5-chloro-3-pyridinyl)-1,4-diazepane
SMILESClc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C10H14ClN3/c11-9-6-10(8-13-7-9)14-4-1-2-12-3-5-14/h6-8,12H,1-5H2
InChIKeyLYMBELAAKZROPC-UHFFFAOYSA-N
XLogP1.53
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.70
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5-chloro-3-pyridinyl)-1,4-diazepane (CID 11701287) is 1-(5-chloro-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-chloro-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5-chloro-3-pyridinyl)-1,4-diazepane is Clc1cncc(N2CCCNCC2)c1.
What is the InChIKey of 1-(5-chloro-3-pyridinyl)-1,4-diazepane?
The InChIKey is LYMBELAAKZROPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3/c11-9-6-10(8-13-7-9)14-4-1-2-12-3-5-14/h6-8,12H,1-5H2.
What are the key properties of 1-(5-chloro-3-pyridinyl)-1,4-diazepane?
1-(5-chloro-3-pyridinyl)-1,4-diazepane has a molecular weight of 211.70 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 11701287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).