9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile

C16H12N2O4 — CID 145071215

IUPAC9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile
SMILESCOc1cc2c3c(ccc2cc1C#N)OC(C)C([N+](=O)[O-])=C3
InChIInChI=1S/C16H12N2O4/c1-9-14(18(19)20)6-13-12-7-16(21-2)11(8-17)5-10(12)3-4-15(13)22-9/h3-7,9H,1-2H3
InChIKeyJJUITKBYUVIURP-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.12
Rot. Bonds2

About 9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile

9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile (PubChem CID 145071215) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile.

Molecular Properties

Compound Name9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile
PubChem CID145071215
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile
SMILESCOc1cc2c3c(ccc2cc1C#N)OC(C)C([N+](=O)[O-])=C3
InChIInChI=1S/C16H12N2O4/c1-9-14(18(19)20)6-13-12-7-16(21-2)11(8-17)5-10(12)3-4-15(13)22-9/h3-7,9H,1-2H3
InChIKeyJJUITKBYUVIURP-UHFFFAOYSA-N
XLogP3.12
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.12
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

3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane
CID 145071205
8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene
CID 145071214
9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
CID 166887958
1-formyl-6,7-dimethoxynaphthalene-2-carbonitrile
CID 130385244
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
2-methoxy-1-(2-methoxy-6-nitronaphthalen-1-yl)-6-nitronaphthalene
CID 71347660
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile
CID 138679890
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
6,7-dimethoxynaphthalene-1-carbonitrile
CID 67115291
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile?
The IUPAC name of 9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile (CID 145071215) is 9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile.
What is the SMILES notation for 9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile?
The canonical SMILES for 9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile is COc1cc2c3c(ccc2cc1C#N)OC(C)C([N+](=O)[O-])=C3.
What is the InChIKey of 9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile?
The InChIKey is JJUITKBYUVIURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-9-14(18(19)20)6-13-12-7-16(21-2)11(8-17)5-10(12)3-4-15(13)22-9/h3-7,9H,1-2H3.
What are the key properties of 9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile?
9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile has a molecular weight of 296.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile is sourced from PubChem (CID 145071215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).