(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

C20H14N2O5 — CID 1351865

IUPAC(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
SMILESO=C1C[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)c2ccc3ccccc3c2N1
InChIInChI=1S/C20H14N2O5/c23-19-8-14(13-6-5-11-3-1-2-4-12(11)20(13)21-19)15-7-17-18(27-10-26-17)9-16(15)22(24)25/h1-7,9,14H,8,10H2,(H,21,23)/t14-/m1/s1
InChIKeyDBTRBNOGOBENDT-CQSZACIVSA-N
MW362.34 g/mol
LogP3.95
Rot. Bonds2

About (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one (PubChem CID 1351865) has the molecular formula C20H14N2O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one.

Molecular Properties

Compound Name(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
PubChem CID1351865
Molecular FormulaC20H14N2O5
Molecular Weight362.34 g/mol
Exact Mass362.09
IUPAC Name(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
SMILESO=C1C[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)c2ccc3ccccc3c2N1
InChIInChI=1S/C20H14N2O5/c23-19-8-14(13-6-5-11-3-1-2-4-12(11)20(13)21-19)15-7-17-18(27-10-26-17)9-16(15)22(24)25/h1-7,9,14H,8,10H2,(H,21,23)/t14-/m1/s1
InChIKeyDBTRBNOGOBENDT-CQSZACIVSA-N
XLogP3.95
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one with MolForge

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Related Compounds

4-naphthalen-2-yl-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 2879509
4-(3-hydroxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 2992745
4-[2-(difluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 143519900
4-(3-iodophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 633987
(4S)-4-(4-phenylphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 1268646
4-(3-chloro-2-fluorophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 59140319
4-(3-phenoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 3115454
ethane;4-(5-ethoxy-2-methoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 143519859
1-(3-nitrophenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 2857782
(8S)-8-phenyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1252620
8-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 2964928
methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate
CID 803008

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The IUPAC name of (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one (CID 1351865) is (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one.
What is the SMILES notation for (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The canonical SMILES for (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one is O=C1C[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)c2ccc3ccccc3c2N1.
What is the InChIKey of (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The InChIKey is DBTRBNOGOBENDT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H14N2O5/c23-19-8-14(13-6-5-11-3-1-2-4-12(11)20(13)21-19)15-7-17-18(27-10-26-17)9-16(15)22(24)25/h1-7,9,14H,8,10H2,(H,21,23)/t14-/m1/s1.
What are the key properties of (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one has a molecular weight of 362.34 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one is sourced from PubChem (CID 1351865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).