2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine

C7H11ClN2 — CID 146400802

IUPAC2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine
SMILESCC1=CN(C)C(Cl)NC=C1
InChIInChI=1S/C7H11ClN2/c1-6-3-4-9-7(8)10(2)5-6/h3-5,7,9H,1-2H3
InChIKeyJBGHZUUSCHAROU-UHFFFAOYSA-N
MW158.63 g/mol
LogP1.46
Rot. Bonds

About 2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine

2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine (PubChem CID 146400802) has the molecular formula C7H11ClN2 and a molecular weight of 158.63 g/mol. Its IUPAC name is 2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine.

Molecular Properties

Compound Name2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine
PubChem CID146400802
Molecular FormulaC7H11ClN2
Molecular Weight158.63 g/mol
Exact Mass158.06
IUPAC Name2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine
SMILESCC1=CN(C)C(Cl)NC=C1
InChIInChI=1S/C7H11ClN2/c1-6-3-4-9-7(8)10(2)5-6/h3-5,7,9H,1-2H3
InChIKeyJBGHZUUSCHAROU-UHFFFAOYSA-N
XLogP1.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine?
The IUPAC name of 2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine (CID 146400802) is 2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine.
What is the SMILES notation for 2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine?
The canonical SMILES for 2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine is CC1=CN(C)C(Cl)NC=C1.
What is the InChIKey of 2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine?
The InChIKey is JBGHZUUSCHAROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2/c1-6-3-4-9-7(8)10(2)5-6/h3-5,7,9H,1-2H3.
What are the key properties of 2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine?
2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine has a molecular weight of 158.63 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine is sourced from PubChem (CID 146400802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).