6-methoxy-1-(2-nitrophenyl)isoquinoline

C16H12N2O3 — CID 134913615

IUPAC6-methoxy-1-(2-nitrophenyl)isoquinoline
SMILESCOc1ccc2c(-c3ccccc3[N+](=O)[O-])nccc2c1
InChIInChI=1S/C16H12N2O3/c1-21-12-6-7-13-11(10-12)8-9-17-16(13)14-4-2-3-5-15(14)18(19)20/h2-10H,1H3
InChIKeyUWFCJZBVNBZABQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.82
Rot. Bonds3

About 6-methoxy-1-(2-nitrophenyl)isoquinoline

6-methoxy-1-(2-nitrophenyl)isoquinoline (PubChem CID 134913615) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-methoxy-1-(2-nitrophenyl)isoquinoline.

Molecular Properties

Compound Name6-methoxy-1-(2-nitrophenyl)isoquinoline
PubChem CID134913615
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name6-methoxy-1-(2-nitrophenyl)isoquinoline
SMILESCOc1ccc2c(-c3ccccc3[N+](=O)[O-])nccc2c1
InChIInChI=1S/C16H12N2O3/c1-21-12-6-7-13-11(10-12)8-9-17-16(13)14-4-2-3-5-15(14)18(19)20/h2-10H,1H3
InChIKeyUWFCJZBVNBZABQ-UHFFFAOYSA-N
XLogP3.82
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline
CID 10781241
3-methoxy-8-nitrobenzo[c]phenanthrene
CID 10709540
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
3-(4-methoxyphenyl)-5-(2-nitrophenyl)-1H-pyrazole
CID 71743082
5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline
CID 15696656
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione
CID 14699120
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
CID 46189780
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
(4-methoxyphenyl)-bis(2-nitrophenyl)bismuthane
CID 177435465
7-methoxy-1-phenylisoquinoline
CID 86087026

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(2-nitrophenyl)isoquinoline?
The IUPAC name of 6-methoxy-1-(2-nitrophenyl)isoquinoline (CID 134913615) is 6-methoxy-1-(2-nitrophenyl)isoquinoline.
What is the SMILES notation for 6-methoxy-1-(2-nitrophenyl)isoquinoline?
The canonical SMILES for 6-methoxy-1-(2-nitrophenyl)isoquinoline is COc1ccc2c(-c3ccccc3[N+](=O)[O-])nccc2c1.
What is the InChIKey of 6-methoxy-1-(2-nitrophenyl)isoquinoline?
The InChIKey is UWFCJZBVNBZABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-21-12-6-7-13-11(10-12)8-9-17-16(13)14-4-2-3-5-15(14)18(19)20/h2-10H,1H3.
What are the key properties of 6-methoxy-1-(2-nitrophenyl)isoquinoline?
6-methoxy-1-(2-nitrophenyl)isoquinoline has a molecular weight of 280.28 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(2-nitrophenyl)isoquinoline is sourced from PubChem (CID 134913615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).