6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline

C18H20N2O2 — CID 134851605

IUPAC6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline
SMILESCc1ccc([C@H](C[N+](=O)[O-])c2ccc3c(c2)CCCN3)cc1
InChIInChI=1S/C18H20N2O2/c1-13-4-6-14(7-5-13)17(12-20(21)22)15-8-9-18-16(11-15)3-2-10-19-18/h4-9,11,17,19H,2-3,10,12H2,1H3/t17-/m0/s1
InChIKeyVNMRHEUNUDGRFL-KRWDZBQOSA-N
MW296.37 g/mol
LogP3.76
Rot. Bonds4

About 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline

6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 134851605) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline
PubChem CID134851605
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline
SMILESCc1ccc([C@H](C[N+](=O)[O-])c2ccc3c(c2)CCCN3)cc1
InChIInChI=1S/C18H20N2O2/c1-13-4-6-14(7-5-13)17(12-20(21)22)15-8-9-18-16(11-15)3-2-10-19-18/h4-9,11,17,19H,2-3,10,12H2,1H3/t17-/m0/s1
InChIKeyVNMRHEUNUDGRFL-KRWDZBQOSA-N
XLogP3.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
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 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline (CID 134851605) is 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline is Cc1ccc([C@H](C[N+](=O)[O-])c2ccc3c(c2)CCCN3)cc1.
What is the InChIKey of 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is VNMRHEUNUDGRFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-13-4-6-14(7-5-13)17(12-20(21)22)15-8-9-18-16(11-15)3-2-10-19-18/h4-9,11,17,19H,2-3,10,12H2,1H3/t17-/m0/s1.
What are the key properties of 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline?
6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 296.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 134851605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).