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

C19H18N2O4 — CID 17237745

IUPAC2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
SMILESCOc1ccc(C2Nc3c(cccc3[N+](=O)[O-])C3C=CCC32)cc1O
InChIInChI=1S/C19H18N2O4/c1-25-17-9-8-11(10-16(17)22)18-13-5-2-4-12(13)14-6-3-7-15(21(23)24)19(14)20-18/h2-4,6-10,12-13,18,20,22H,5H2,1H3
InChIKeyJFSGTUJMXLFURV-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.14
Rot. Bonds3

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

2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (PubChem CID 17237745) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.

Molecular Properties

Compound Name2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
PubChem CID17237745
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
SMILESCOc1ccc(C2Nc3c(cccc3[N+](=O)[O-])C3C=CCC32)cc1O
InChIInChI=1S/C19H18N2O4/c1-25-17-9-8-11(10-16(17)22)18-13-5-2-4-12(13)14-6-3-7-15(21(23)24)19(14)20-18/h2-4,6-10,12-13,18,20,22H,5H2,1H3
InChIKeyJFSGTUJMXLFURV-UHFFFAOYSA-N
XLogP4.14
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17237733
(3aR,4S,9bR)-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433687
(3aR,4R,9bR)-6-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187952
(3aR,4S,9bS)-6-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6541805
2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237730
(4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21229972
5-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17237764
(3aS,4R,9bS)-4-(4-chloro-3-nitrophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656441
(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 1131352
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7329863
(3aS,4R,9bS)-4-(3-bromophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51414758
(3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7304901

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The IUPAC name of 2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (CID 17237745) is 2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.
What is the SMILES notation for 2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The canonical SMILES for 2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is COc1ccc(C2Nc3c(cccc3[N+](=O)[O-])C3C=CCC32)cc1O.
What is the InChIKey of 2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The InChIKey is JFSGTUJMXLFURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-17-9-8-11(10-16(17)22)18-13-5-2-4-12(13)14-6-3-7-15(21(23)24)19(14)20-18/h2-4,6-10,12-13,18,20,22H,5H2,1H3.
What are the key properties of 2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol has a molecular weight of 338.36 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is sourced from PubChem (CID 17237745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).