8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene

C16H17NO5 — CID 145071214

IUPAC8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene
SMILESCOc1cc2ccc3c(c2cc1OC)CC([N+](=O)[O-])C(C)O3
InChIInChI=1S/C16H17NO5/c1-9-13(17(18)19)7-12-11-8-16(21-3)15(20-2)6-10(11)4-5-14(12)22-9/h4-6,8-9,13H,7H2,1-3H3
InChIKeyRTLSRKHLEKISSB-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.83
Rot. Bonds3

About 8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene

8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene (PubChem CID 145071214) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene.

Molecular Properties

Compound Name8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene
PubChem CID145071214
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene
SMILESCOc1cc2ccc3c(c2cc1OC)CC([N+](=O)[O-])C(C)O3
InChIInChI=1S/C16H17NO5/c1-9-13(17(18)19)7-12-11-8-16(21-3)15(20-2)6-10(11)4-5-14(12)22-9/h4-6,8-9,13H,7H2,1-3H3
InChIKeyRTLSRKHLEKISSB-UHFFFAOYSA-N
XLogP2.83
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.83
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

9-methoxy-2-nitro-2,3-dihydro-1H-benzo[f]chromene
CID 130392024
(3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
CID 130392084
7,8-dimethoxy-2-methyl-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 12571694
9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile
CID 145071215
3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane
CID 145071205
6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene
CID 121221211
(11aR)-2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizine
CID 14145926
2-methoxy-1-(2-methoxy-6-nitronaphthalen-1-yl)-6-nitronaphthalene
CID 71347660
1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene
CID 15389588
6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium
CID 14502433
(2R,3S)-2-(4-methoxyphenyl)-3-nitro-3,4-dihydro-2H-chromene
CID 129439266
6,8-dimethoxy-7-nitrochromen-2-one
CID 134989897

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene?
The IUPAC name of 8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene (CID 145071214) is 8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene.
What is the SMILES notation for 8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene?
The canonical SMILES for 8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene is COc1cc2ccc3c(c2cc1OC)CC([N+](=O)[O-])C(C)O3.
What is the InChIKey of 8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene?
The InChIKey is RTLSRKHLEKISSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-9-13(17(18)19)7-12-11-8-16(21-3)15(20-2)6-10(11)4-5-14(12)22-9/h4-6,8-9,13H,7H2,1-3H3.
What are the key properties of 8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene?
8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene has a molecular weight of 303.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene is sourced from PubChem (CID 145071214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).