1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline

C17H18N2O2 — CID 24997215

IUPAC1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
SMILESCC1CCc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1
InChIInChI=1S/C17H18N2O2/c1-13-7-8-15-11-16(19(20)21)9-10-17(15)18(13)12-14-5-3-2-4-6-14/h2-6,9-11,13H,7-8,12H2,1H3
InChIKeyIACLOMHQZNQIIJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.94
Rot. Bonds3

About 1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline

1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline (PubChem CID 24997215) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
PubChem CID24997215
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
SMILESCC1CCc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1
InChIInChI=1S/C17H18N2O2/c1-13-7-8-15-11-16(19(20)21)9-10-17(15)18(13)12-14-5-3-2-4-6-14/h2-6,9-11,13H,7-8,12H2,1H3
InChIKeyIACLOMHQZNQIIJ-UHFFFAOYSA-N
XLogP3.94
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.94
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

2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid
CID 139827412
1-[(1-benzyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-hydroxyurea
CID 19787308
3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 115318365
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide
CID 133332510
1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
CID 170748618
1-benzyl-6-nitro-3-propan-2-yl-3,4-dihydroquinolin-2-one
CID 170748384
4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol
CID 82972988
2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8724831
16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
CID 16762022
N-(2-methoxy-4-nitrophenyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 55355667
1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
CID 5030007
1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol
CID 18330047

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline (CID 24997215) is 1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline is CC1CCc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline?
The InChIKey is IACLOMHQZNQIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-13-7-8-15-11-16(19(20)21)9-10-17(15)18(13)12-14-5-3-2-4-6-14/h2-6,9-11,13H,7-8,12H2,1H3.
What are the key properties of 1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline?
1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline has a molecular weight of 282.34 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 24997215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).