7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline

C9H9ClN2O — CID 138504153

IUPAC7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline
SMILESO=NN1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C9H9ClN2O/c10-9-2-1-7-3-4-12(11-13)6-8(7)5-9/h1-2,5H,3-4,6H2
InChIKeyBXXQQGVVGYUPCX-UHFFFAOYSA-N
MW196.64 g/mol
LogP2.38
Rot. Bonds1

About 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline

7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline (PubChem CID 138504153) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline
PubChem CID138504153
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline
SMILESO=NN1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C9H9ClN2O/c10-9-2-1-7-3-4-12(11-13)6-8(7)5-9/h1-2,5H,3-4,6H2
InChIKeyBXXQQGVVGYUPCX-UHFFFAOYSA-N
XLogP2.38
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline (CID 138504153) is 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline is O=NN1CCc2ccc(Cl)cc2C1.
What is the InChIKey of 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline?
The InChIKey is BXXQQGVVGYUPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c10-9-2-1-7-3-4-12(11-13)6-8(7)5-9/h1-2,5H,3-4,6H2.
What are the key properties of 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline?
7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline has a molecular weight of 196.64 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-nitroso-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 138504153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).