7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile

C10H8ClN3O2 — CID 154315755

IUPAC7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile
SMILESN#CN1CCc2ccc(Cl)c([N+](=O)[O-])c2C1
InChIInChI=1S/C10H8ClN3O2/c11-9-2-1-7-3-4-13(6-12)5-8(7)10(9)14(15)16/h1-2H,3-5H2
InChIKeyKEEKPRUDPOISEM-UHFFFAOYSA-N
MW237.65 g/mol
LogP2.09
Rot. Bonds1

About 7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile

7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile (PubChem CID 154315755) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile.

Molecular Properties

Compound Name7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile
PubChem CID154315755
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile
SMILESN#CN1CCc2ccc(Cl)c([N+](=O)[O-])c2C1
InChIInChI=1S/C10H8ClN3O2/c11-9-2-1-7-3-4-13(6-12)5-8(7)10(9)14(15)16/h1-2H,3-5H2
InChIKeyKEEKPRUDPOISEM-UHFFFAOYSA-N
XLogP2.09
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile?
The IUPAC name of 7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile (CID 154315755) is 7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile.
What is the SMILES notation for 7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile?
The canonical SMILES for 7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile is N#CN1CCc2ccc(Cl)c([N+](=O)[O-])c2C1.
What is the InChIKey of 7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile?
The InChIKey is KEEKPRUDPOISEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-9-2-1-7-3-4-13(6-12)5-8(7)10(9)14(15)16/h1-2H,3-5H2.
What are the key properties of 7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile?
7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile has a molecular weight of 237.65 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile is sourced from PubChem (CID 154315755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).