N,N-diethylformamide;oxepine;hydrochloride

C11H18ClNO2 — CID 141108470

IUPACN,N-diethylformamide;oxepine;hydrochloride
SMILESC1=CC=COC=C1.CCN(C=O)CC.Cl
InChIInChI=1S/C6H6O.C5H11NO.ClH/c1-2-4-6-7-5-3-1;1-3-6(4-2)5-7;/h1-6H;5H,3-4H2,1-2H3;1H
InChIKeyDVSCBRQQHXEPJH-UHFFFAOYSA-N
MW231.72 g/mol
LogP2.51
Rot. Bonds3

About N,N-diethylformamide;oxepine;hydrochloride

N,N-diethylformamide;oxepine;hydrochloride (PubChem CID 141108470) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is N,N-diethylformamide;oxepine;hydrochloride.

Molecular Properties

Compound NameN,N-diethylformamide;oxepine;hydrochloride
PubChem CID141108470
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC NameN,N-diethylformamide;oxepine;hydrochloride
SMILESC1=CC=COC=C1.CCN(C=O)CC.Cl
InChIInChI=1S/C6H6O.C5H11NO.ClH/c1-2-4-6-7-5-3-1;1-3-6(4-2)5-7;/h1-6H;5H,3-4H2,1-2H3;1H
InChIKeyDVSCBRQQHXEPJH-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylformamide;oxepine;hydrochloride?
The IUPAC name of N,N-diethylformamide;oxepine;hydrochloride (CID 141108470) is N,N-diethylformamide;oxepine;hydrochloride.
What is the SMILES notation for N,N-diethylformamide;oxepine;hydrochloride?
The canonical SMILES for N,N-diethylformamide;oxepine;hydrochloride is C1=CC=COC=C1.CCN(C=O)CC.Cl.
What is the InChIKey of N,N-diethylformamide;oxepine;hydrochloride?
The InChIKey is DVSCBRQQHXEPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C5H11NO.ClH/c1-2-4-6-7-5-3-1;1-3-6(4-2)5-7;/h1-6H;5H,3-4H2,1-2H3;1H.
What are the key properties of N,N-diethylformamide;oxepine;hydrochloride?
N,N-diethylformamide;oxepine;hydrochloride has a molecular weight of 231.72 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylformamide;oxepine;hydrochloride is sourced from PubChem (CID 141108470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).