2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile

C10H8N2O3 — CID 171013781

IUPAC2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile
SMILESCc1cc([N+](=O)[O-])c(C=O)cc1CC#N
InChIInChI=1S/C10H8N2O3/c1-7-4-10(12(14)15)9(6-13)5-8(7)2-3-11/h4-6H,2H2,1H3
InChIKeySQTSSERCLYQDJP-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.78
Rot. Bonds3

About 2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile

2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile (PubChem CID 171013781) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile
PubChem CID171013781
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile
SMILESCc1cc([N+](=O)[O-])c(C=O)cc1CC#N
InChIInChI=1S/C10H8N2O3/c1-7-4-10(12(14)15)9(6-13)5-8(7)2-3-11/h4-6H,2H2,1H3
InChIKeySQTSSERCLYQDJP-UHFFFAOYSA-N
XLogP1.78
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-formyl-2-methoxy-4-nitrophenyl)acetonitrile
CID 171023530
4-(cyanomethyl)-2-formyl-5-methylbenzonitrile
CID 171018460
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
2,4-diformyl-5-nitrobenzonitrile
CID 170996405
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile
CID 171019978
2-[3-formyl-2-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171015776
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
CID 10921393
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942

Frequently Asked Questions

What is the IUPAC name of 2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile?
The IUPAC name of 2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile (CID 171013781) is 2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile is Cc1cc([N+](=O)[O-])c(C=O)cc1CC#N.
What is the InChIKey of 2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile?
The InChIKey is SQTSSERCLYQDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-7-4-10(12(14)15)9(6-13)5-8(7)2-3-11/h4-6H,2H2,1H3.
What are the key properties of 2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile?
2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile has a molecular weight of 204.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile is sourced from PubChem (CID 171013781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).