(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one

C18H17NO5 — CID 99770218

IUPAC(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C18H17NO5/c1-23-16-9-12-5-8-14(18(20)15(12)10-17(16)24-2)11-3-6-13(7-4-11)19(21)22/h3-4,6-7,9-10,14H,5,8H2,1-2H3/t14-/m1/s1
InChIKeyUBLKHOCZOUCQDW-CQSZACIVSA-N
MW327.34 g/mol
LogP3.52
Rot. Bonds4

About (2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one

(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 99770218) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID99770218
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C18H17NO5/c1-23-16-9-12-5-8-14(18(20)15(12)10-17(16)24-2)11-3-6-13(7-4-11)19(21)22/h3-4,6-7,9-10,14H,5,8H2,1-2H3/t14-/m1/s1
InChIKeyUBLKHOCZOUCQDW-CQSZACIVSA-N
XLogP3.52
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
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'}

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Related Compounds

6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium
CID 11048705
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
5,6,7-trimethoxy-1-(4-methoxy-3-nitrophenyl)-2,3-dihydro-1H-indene
CID 10150215
(E)-5,6-dimethoxy-N-[(4-nitrophenyl)methoxy]-2,3-dihydroinden-1-imine
CID 87138614
5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 14553659
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216
methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate
CID 138974455
(6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl-dimethylazanium
CID 4518460
6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium
CID 11812872
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline
CID 10991879

Frequently Asked Questions

What is the IUPAC name of (2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one (CID 99770218) is (2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(cc1OC)C(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of (2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is UBLKHOCZOUCQDW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-16-9-12-5-8-14(18(20)15(12)10-17(16)24-2)11-3-6-13(7-4-11)19(21)22/h3-4,6-7,9-10,14H,5,8H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one?
(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 327.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 99770218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).