4-methyl-2-(2-nitroanilino)furan-3-carbonitrile

C12H9N3O3 — CID 156806933

IUPAC4-methyl-2-(2-nitroanilino)furan-3-carbonitrile
SMILESCc1coc(Nc2ccccc2[N+](=O)[O-])c1C#N
InChIInChI=1S/C12H9N3O3/c1-8-7-18-12(9(8)6-13)14-10-4-2-3-5-11(10)15(16)17/h2-5,7,14H,1H3
InChIKeyUSFHEINSOLORAX-UHFFFAOYSA-N
MW243.22 g/mol
LogP3.11
Rot. Bonds3

About 4-methyl-2-(2-nitroanilino)furan-3-carbonitrile

4-methyl-2-(2-nitroanilino)furan-3-carbonitrile (PubChem CID 156806933) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 4-methyl-2-(2-nitroanilino)furan-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(2-nitroanilino)furan-3-carbonitrile
PubChem CID156806933
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name4-methyl-2-(2-nitroanilino)furan-3-carbonitrile
SMILESCc1coc(Nc2ccccc2[N+](=O)[O-])c1C#N
InChIInChI=1S/C12H9N3O3/c1-8-7-18-12(9(8)6-13)14-10-4-2-3-5-11(10)15(16)17/h2-5,7,14H,1H3
InChIKeyUSFHEINSOLORAX-UHFFFAOYSA-N
XLogP3.11
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 53.11
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'}

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Related Compounds

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CID 18422360
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acetonitrile;1,2-dinitrobenzene
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3-fluoro-2-methyl-N-(2-nitrophenyl)aniline
CID 68895859
4-cyano-N-(2-nitrophenyl)benzamide
CID 103601565
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028
2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile
CID 96997803
2-nitro-6-sulfanylbenzonitrile
CID 150896521
6-methyl-N-(2-nitrophenyl)pyridin-2-amine
CID 69251400
2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
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CID 24710737

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-nitroanilino)furan-3-carbonitrile?
The IUPAC name of 4-methyl-2-(2-nitroanilino)furan-3-carbonitrile (CID 156806933) is 4-methyl-2-(2-nitroanilino)furan-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-(2-nitroanilino)furan-3-carbonitrile?
The canonical SMILES for 4-methyl-2-(2-nitroanilino)furan-3-carbonitrile is Cc1coc(Nc2ccccc2[N+](=O)[O-])c1C#N.
What is the InChIKey of 4-methyl-2-(2-nitroanilino)furan-3-carbonitrile?
The InChIKey is USFHEINSOLORAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-8-7-18-12(9(8)6-13)14-10-4-2-3-5-11(10)15(16)17/h2-5,7,14H,1H3.
What are the key properties of 4-methyl-2-(2-nitroanilino)furan-3-carbonitrile?
4-methyl-2-(2-nitroanilino)furan-3-carbonitrile has a molecular weight of 243.22 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-nitroanilino)furan-3-carbonitrile is sourced from PubChem (CID 156806933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).