4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol

C18H16N2O4 — CID 17236745

IUPAC4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1O)N2
InChIInChI=1S/C18H16N2O4/c21-11-5-6-14(17(22)9-11)18-13-3-1-2-12(13)15-8-10(20(23)24)4-7-16(15)19-18/h1-2,4-9,12-13,18-19,21-22H,3H2
InChIKeyCNLAFOJCTCFYHD-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.83
Rot. Bonds2

About 4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol

4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol (PubChem CID 17236745) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
PubChem CID17236745
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1O)N2
InChIInChI=1S/C18H16N2O4/c21-11-5-6-14(17(22)9-11)18-13-3-1-2-12(13)15-8-10(20(23)24)4-7-16(15)19-18/h1-2,4-9,12-13,18-19,21-22H,3H2
InChIKeyCNLAFOJCTCFYHD-UHFFFAOYSA-N
XLogP3.83
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol
CID 17240926
(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
CID 17236721
(3aR,4S,9bS)-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10957291
8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2967505
(3aR,4S,9bS)-4-(4-fluorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11894555
(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7060443
(3aR,4R,9bS)-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11879087
4-nitro-2-(8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17241010
4-nitro-2-(8-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17241014
4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11904057

Frequently Asked Questions

What is the IUPAC name of 4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol?
The IUPAC name of 4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol (CID 17236745) is 4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol?
The canonical SMILES for 4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol is O=[N+]([O-])c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1O)N2.
What is the InChIKey of 4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol?
The InChIKey is CNLAFOJCTCFYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-11-5-6-14(17(22)9-11)18-13-3-1-2-12(13)15-8-10(20(23)24)4-7-16(15)19-18/h1-2,4-9,12-13,18-19,21-22H,3H2.
What are the key properties of 4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol?
4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol has a molecular weight of 324.34 g/mol, XLogP of 3.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol is sourced from PubChem (CID 17236745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).