7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline

C15H11ClN2O2 — CID 22640620

IUPAC7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline
SMILESO=[N+]([O-])c1cccc(C2=NCCc3ccc(Cl)cc32)c1
InChIInChI=1S/C15H11ClN2O2/c16-12-5-4-10-6-7-17-15(14(10)9-12)11-2-1-3-13(8-11)18(19)20/h1-5,8-9H,6-7H2
InChIKeyVAOHAEPVPPSDCU-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.64
Rot. Bonds2

About 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline

7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline (PubChem CID 22640620) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline
PubChem CID22640620
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline
SMILESO=[N+]([O-])c1cccc(C2=NCCc3ccc(Cl)cc32)c1
InChIInChI=1S/C15H11ClN2O2/c16-12-5-4-10-6-7-17-15(14(10)9-12)11-2-1-3-13(8-11)18(19)20/h1-5,8-9H,6-7H2
InChIKeyVAOHAEPVPPSDCU-UHFFFAOYSA-N
XLogP3.64
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline with MolForge

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

Launch Full Analysis

Related Compounds

N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine
CID 66160692
3-chloro-4-(3-nitrophenyl)pyridazine
CID 174434324
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
CID 135218133
1-(3-nitrophenyl)-9H-fluorene
CID 150413743
2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
CID 50998940
5-(5-chloro-2-methoxyphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 936656
2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione
CID 18401508
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene
CID 173315914

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline?
The IUPAC name of 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline (CID 22640620) is 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline is O=[N+]([O-])c1cccc(C2=NCCc3ccc(Cl)cc32)c1.
What is the InChIKey of 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline?
The InChIKey is VAOHAEPVPPSDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-12-5-4-10-6-7-17-15(14(10)9-12)11-2-1-3-13(8-11)18(19)20/h1-5,8-9H,6-7H2.
What are the key properties of 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline?
7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline has a molecular weight of 286.72 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 22640620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).