6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene

C17H16BrNO4 — CID 21249974

IUPAC6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
SMILESCOc1cc2c(cc1Br)CC(C)OC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16BrNO4/c1-10-7-12-8-15(18)16(22-2)9-14(12)17(23-10)11-3-5-13(6-4-11)19(20)21/h3-6,8-10,17H,7H2,1-2H3
InChIKeyCMLJIDGGURFBAK-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.42
Rot. Bonds3

About 6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene

6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene (PubChem CID 21249974) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is 6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
PubChem CID21249974
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
SMILESCOc1cc2c(cc1Br)CC(C)OC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16BrNO4/c1-10-7-12-8-15(18)16(22-2)9-14(12)17(23-10)11-3-5-13(6-4-11)19(20)21/h3-6,8-10,17H,7H2,1-2H3
InChIKeyCMLJIDGGURFBAK-UHFFFAOYSA-N
XLogP4.42
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene
CID 102140324
(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol
CID 101436281
methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate
CID 138974455
N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide
CID 73232088
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 99770218
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
(2R,5S)-2-(2-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 765982
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran
CID 4653208
(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 15425708
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene (CID 21249974) is 6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene is COc1cc2c(cc1Br)CC(C)OC2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene?
The InChIKey is CMLJIDGGURFBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-10-7-12-8-15(18)16(22-2)9-14(12)17(23-10)11-3-5-13(6-4-11)19(20)21/h3-6,8-10,17H,7H2,1-2H3.
What are the key properties of 6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene?
6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene has a molecular weight of 378.22 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 21249974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).