1-(4-methyl-3-nitrophenyl)isoquinoline

C16H12N2O2 — CID 122399289

IUPAC1-(4-methyl-3-nitrophenyl)isoquinoline
SMILESCc1ccc(-c2nccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O2/c1-11-6-7-13(10-15(11)18(19)20)16-14-5-3-2-4-12(14)8-9-17-16/h2-10H,1H3
InChIKeySAHKTLBGQVCMAP-UHFFFAOYSA-N
MW264.28 g/mol
LogP4.12
Rot. Bonds2

About 1-(4-methyl-3-nitrophenyl)isoquinoline

1-(4-methyl-3-nitrophenyl)isoquinoline (PubChem CID 122399289) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)isoquinoline.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)isoquinoline
PubChem CID122399289
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name1-(4-methyl-3-nitrophenyl)isoquinoline
SMILESCc1ccc(-c2nccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O2/c1-11-6-7-13(10-15(11)18(19)20)16-14-5-3-2-4-12(14)8-9-17-16/h2-10H,1H3
InChIKeySAHKTLBGQVCMAP-UHFFFAOYSA-N
XLogP4.12
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 54.12
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'}

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Related Compounds

1-methyl-2-nitro-4-phenylbenzene
CID 12909826
8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
CID 19700844
2-(3-fluoro-4-methylphenyl)-3-nitropyridine
CID 22106528
1-(4-ethylphenyl)isoquinoline
CID 58184660
N-benzyl-2-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 9233028
methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
CID 143824946
carbanide;iridium;1-phenylisoquinoline
CID 166502152
CID 22917034
CID 22917034
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 19096613
6-(4-methyl-3-nitrophenyl)pyridine-3-carbaldehyde
CID 24730308
6-chloro-2-(4-methyl-3-nitrophenyl)-4-phenylquinoline
CID 8965952

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)isoquinoline?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)isoquinoline (CID 122399289) is 1-(4-methyl-3-nitrophenyl)isoquinoline.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)isoquinoline?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)isoquinoline is Cc1ccc(-c2nccc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)isoquinoline?
The InChIKey is SAHKTLBGQVCMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-11-6-7-13(10-15(11)18(19)20)16-14-5-3-2-4-12(14)8-9-17-16/h2-10H,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)isoquinoline?
1-(4-methyl-3-nitrophenyl)isoquinoline has a molecular weight of 264.28 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)isoquinoline is sourced from PubChem (CID 122399289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).