5-acetyl-3-bromo-2-formylbenzonitrile

C10H6BrNO2 — CID 171010134

IUPAC5-acetyl-3-bromo-2-formylbenzonitrile
SMILESCC(=O)c1cc(Br)c(C=O)c(C#N)c1
InChIInChI=1S/C10H6BrNO2/c1-6(14)7-2-8(4-12)9(5-13)10(11)3-7/h2-3,5H,1H3
InChIKeyRUIOOGJJNZHBIK-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.34
Rot. Bonds2

About 5-acetyl-3-bromo-2-formylbenzonitrile

5-acetyl-3-bromo-2-formylbenzonitrile (PubChem CID 171010134) has the molecular formula C10H6BrNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is 5-acetyl-3-bromo-2-formylbenzonitrile.

Molecular Properties

Compound Name5-acetyl-3-bromo-2-formylbenzonitrile
PubChem CID171010134
Molecular FormulaC10H6BrNO2
Molecular Weight252.07 g/mol
Exact Mass250.96
IUPAC Name5-acetyl-3-bromo-2-formylbenzonitrile
SMILESCC(=O)c1cc(Br)c(C=O)c(C#N)c1
InChIInChI=1S/C10H6BrNO2/c1-6(14)7-2-8(4-12)9(5-13)10(11)3-7/h2-3,5H,1H3
InChIKeyRUIOOGJJNZHBIK-UHFFFAOYSA-N
XLogP2.34
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-2-formyl-3-methoxybenzonitrile
CID 171013495
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
4-acetyl-2-bromo-6-ethoxybenzaldehyde
CID 171001177
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
3-bromo-2-formylbenzonitrile
CID 119020859
5-acetyl-2,3-dichlorobenzonitrile
CID 171007860
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549
ethyl 5-bromo-3-cyano-2-formylbenzoate
CID 121227749
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-bromo-2-formylbenzonitrile?
The IUPAC name of 5-acetyl-3-bromo-2-formylbenzonitrile (CID 171010134) is 5-acetyl-3-bromo-2-formylbenzonitrile.
What is the SMILES notation for 5-acetyl-3-bromo-2-formylbenzonitrile?
The canonical SMILES for 5-acetyl-3-bromo-2-formylbenzonitrile is CC(=O)c1cc(Br)c(C=O)c(C#N)c1.
What is the InChIKey of 5-acetyl-3-bromo-2-formylbenzonitrile?
The InChIKey is RUIOOGJJNZHBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO2/c1-6(14)7-2-8(4-12)9(5-13)10(11)3-7/h2-3,5H,1H3.
What are the key properties of 5-acetyl-3-bromo-2-formylbenzonitrile?
5-acetyl-3-bromo-2-formylbenzonitrile has a molecular weight of 252.07 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-bromo-2-formylbenzonitrile is sourced from PubChem (CID 171010134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).