2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol

C19H18N2O3 — CID 17240596

IUPAC2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
SMILESCc1ccc([N+](=O)[O-])c2c1NC(c1ccccc1O)C1CC=CC21
InChIInChI=1S/C19H18N2O3/c1-11-9-10-15(21(23)24)17-12-6-4-7-13(12)19(20-18(11)17)14-5-2-3-8-16(14)22/h2-6,8-10,12-13,19-20,22H,7H2,1H3
InChIKeyLQYPDQIJGHHAIW-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.44
Rot. Bonds2

About 2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol

2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (PubChem CID 17240596) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.

Molecular Properties

Compound Name2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
PubChem CID17240596
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
SMILESCc1ccc([N+](=O)[O-])c2c1NC(c1ccccc1O)C1CC=CC21
InChIInChI=1S/C19H18N2O3/c1-11-9-10-15(21(23)24)17-12-6-4-7-13(12)19(20-18(11)17)14-5-2-3-8-16(14)22/h2-6,8-10,12-13,19-20,22H,7H2,1H3
InChIKeyLQYPDQIJGHHAIW-UHFFFAOYSA-N
XLogP4.44
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17241547
(3aR,4R,9bS)-4-(2,4-dichlorophenyl)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11898020
4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17239207
4-(2-hydroxyphenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17240607
4-[(3aR,4S,9bS)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879979
(4S)-4-(3-chlorophenyl)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215835
6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237386
(4S)-4-(3-bromophenyl)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215833
(3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156772
(3aR,4S,9bR)-6-methoxy-9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29126324
(3aS,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156774
(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160294

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The IUPAC name of 2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (CID 17240596) is 2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.
What is the SMILES notation for 2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The canonical SMILES for 2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is Cc1ccc([N+](=O)[O-])c2c1NC(c1ccccc1O)C1CC=CC21.
What is the InChIKey of 2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The InChIKey is LQYPDQIJGHHAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11-9-10-15(21(23)24)17-12-6-4-7-13(12)19(20-18(11)17)14-5-2-3-8-16(14)22/h2-6,8-10,12-13,19-20,22H,7H2,1H3.
What are the key properties of 2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol has a molecular weight of 322.36 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is sourced from PubChem (CID 17240596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).