2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline

C16H16N2O2 — CID 14571110

IUPAC2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(cccc2[N+](=O)[O-])C(c2ccccc2)C1
InChIInChI=1S/C16H16N2O2/c1-17-10-14(12-6-3-2-4-7-12)13-8-5-9-16(18(19)20)15(13)11-17/h2-9,14H,10-11H2,1H3
InChIKeyZZYPDSKOTDXNJI-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.17
Rot. Bonds2

About 2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline

2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 14571110) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID14571110
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(cccc2[N+](=O)[O-])C(c2ccccc2)C1
InChIInChI=1S/C16H16N2O2/c1-17-10-14(12-6-3-2-4-7-12)13-8-5-9-16(18(19)20)15(13)11-17/h2-9,14H,10-11H2,1H3
InChIKeyZZYPDSKOTDXNJI-UHFFFAOYSA-N
XLogP3.17
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.17
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

(4R)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 71497499
N,2-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 10037871
3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid
CID 171114977
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate
CID 3029033
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
CID 142248458
(Z)-but-2-enedioic acid;4-phenyl-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 71751155
7-(3-methoxyphenyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 11602362
(4R)-1-methyl-4-phenylpyrrolidin-3-imine
CID 163427854
3-(8-amino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol
CID 20531690
3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid
CID 123272031
N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride
CID 74257084

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline (CID 14571110) is 2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(cccc2[N+](=O)[O-])C(c2ccccc2)C1.
What is the InChIKey of 2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZZYPDSKOTDXNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-17-10-14(12-6-3-2-4-7-12)13-8-5-9-16(18(19)20)15(13)11-17/h2-9,14H,10-11H2,1H3.
What are the key properties of 2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline?
2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 268.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 14571110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).