5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile

C12H8N2O3 — CID 947560

IUPAC5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile
SMILESCc1ccc(-c2ccc(C#N)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O3/c1-8-2-4-10(11(6-8)14(15)16)12-5-3-9(7-13)17-12/h2-6H,1H3
InChIKeyOARFGDLTPQXZRR-UHFFFAOYSA-N
MW228.21 g/mol
LogP3.03
Rot. Bonds2

About 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile

5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile (PubChem CID 947560) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile.

Molecular Properties

Compound Name5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile
PubChem CID947560
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile
SMILESCc1ccc(-c2ccc(C#N)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O3/c1-8-2-4-10(11(6-8)14(15)16)12-5-3-9(7-13)17-12/h2-6H,1H3
InChIKeyOARFGDLTPQXZRR-UHFFFAOYSA-N
XLogP3.03
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 53.03
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'}

Analyze 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-methyl-5-nitrophenyl)furan-2-carbonitrile
CID 2992476
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6157377
(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126373273
prop-2-ynyl 5-(4-methyl-2-nitrophenyl)furan-2-carboxylate
CID 95911137
(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50885724
1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile
CID 91689565
1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21208962
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
(2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one
CID 6199167

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile?
The IUPAC name of 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile (CID 947560) is 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile.
What is the SMILES notation for 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile?
The canonical SMILES for 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile is Cc1ccc(-c2ccc(C#N)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile?
The InChIKey is OARFGDLTPQXZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c1-8-2-4-10(11(6-8)14(15)16)12-5-3-9(7-13)17-12/h2-6H,1H3.
What are the key properties of 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile?
5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile has a molecular weight of 228.21 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile is sourced from PubChem (CID 947560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).