7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C9H10Cl2N2 — CID 79014766

IUPAC7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESClc1cc2c(cc1Cl)NCCCN2
InChIInChI=1S/C9H10Cl2N2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5,12-13H,1-3H2
InChIKeyKGWWAHMBISOKQC-UHFFFAOYSA-N
MW217.10 g/mol
LogP3.22
Rot. Bonds

About 7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 79014766) has the molecular formula C9H10Cl2N2 and a molecular weight of 217.10 g/mol. Its IUPAC name is 7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID79014766
Molecular FormulaC9H10Cl2N2
Molecular Weight217.10 g/mol
Exact Mass216.02
IUPAC Name7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESClc1cc2c(cc1Cl)NCCCN2
InChIInChI=1S/C9H10Cl2N2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5,12-13H,1-3H2
InChIKeyKGWWAHMBISOKQC-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.10
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 79014766) is 7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is Clc1cc2c(cc1Cl)NCCCN2.
What is the InChIKey of 7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is KGWWAHMBISOKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5,12-13H,1-3H2.
What are the key properties of 7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 217.10 g/mol, XLogP of 3.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 79014766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).