(10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one

C20H18N2O3 — CID 86749764

IUPAC(10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one
SMILESC[C@]12C=CC(=O)NC1CCc1cc(-c3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C20H18N2O3/c1-20-10-9-19(23)21-18(20)8-6-15-11-14(5-7-17(15)20)13-3-2-4-16(12-13)22(24)25/h2-5,7,9-12,18H,6,8H2,1H3,(H,21,23)/t18?,20-/m1/s1
InChIKeyWOSHAVMWKCNKBI-ROPPNANJSA-N
MW334.38 g/mol
LogP3.52
Rot. Bonds2

About (10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one

(10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one (PubChem CID 86749764) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one.

Molecular Properties

Compound Name(10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one
PubChem CID86749764
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one
SMILESC[C@]12C=CC(=O)NC1CCc1cc(-c3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C20H18N2O3/c1-20-10-9-19(23)21-18(20)8-6-15-11-14(5-7-17(15)20)13-3-2-4-16(12-13)22(24)25/h2-5,7,9-12,18H,6,8H2,1H3,(H,21,23)/t18?,20-/m1/s1
InChIKeyWOSHAVMWKCNKBI-ROPPNANJSA-N
XLogP3.52
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.52
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'}

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Related Compounds

5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
CID 135218133
1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one
CID 22019375
2-cyclopentyloxy-4-(3-nitrophenyl)phenol
CID 18778849
ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 58801072
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one
CID 22172974
5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione
CID 102373556
3-methyl-3-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 43155325
1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one
CID 89239940
3-methyl-2-methylidene-5-(3-nitrophenyl)-1H-benzimidazole
CID 10220993

Frequently Asked Questions

What is the IUPAC name of (10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one?
The IUPAC name of (10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one (CID 86749764) is (10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one.
What is the SMILES notation for (10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one?
The canonical SMILES for (10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one is C[C@]12C=CC(=O)NC1CCc1cc(-c3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of (10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one?
The InChIKey is WOSHAVMWKCNKBI-ROPPNANJSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-20-10-9-19(23)21-18(20)8-6-15-11-14(5-7-17(15)20)13-3-2-4-16(12-13)22(24)25/h2-5,7,9-12,18H,6,8H2,1H3,(H,21,23)/t18?,20-/m1/s1.
What are the key properties of (10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one?
(10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one has a molecular weight of 334.38 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one is sourced from PubChem (CID 86749764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).