3-acetyl-4-bromo-2-methoxybenzonitrile

C10H8BrNO2 — CID 171005396

IUPAC3-acetyl-4-bromo-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(Br)c1C(C)=O
InChIInChI=1S/C10H8BrNO2/c1-6(13)9-8(11)4-3-7(5-12)10(9)14-2/h3-4H,1-2H3
InChIKeyOMEWNBJYMKXRNE-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.53
Rot. Bonds2

About 3-acetyl-4-bromo-2-methoxybenzonitrile

3-acetyl-4-bromo-2-methoxybenzonitrile (PubChem CID 171005396) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 3-acetyl-4-bromo-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-acetyl-4-bromo-2-methoxybenzonitrile
PubChem CID171005396
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name3-acetyl-4-bromo-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(Br)c1C(C)=O
InChIInChI=1S/C10H8BrNO2/c1-6(13)9-8(11)4-3-7(5-12)10(9)14-2/h3-4H,1-2H3
InChIKeyOMEWNBJYMKXRNE-UHFFFAOYSA-N
XLogP2.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
3-acetyl-2,4-dibromobenzonitrile
CID 171007444
3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
4-bromo-3-hydroxy-2-methoxybenzonitrile
CID 117328110
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
2-(3-bromo-6-cyano-2-methoxyphenyl)acetic acid
CID 131336345
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
methyl 2-amino-6-bromo-3-cyanobenzoate
CID 171023287
3-(2-chloroacetyl)-4-iodo-2-methoxybenzonitrile
CID 171025325

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-bromo-2-methoxybenzonitrile?
The IUPAC name of 3-acetyl-4-bromo-2-methoxybenzonitrile (CID 171005396) is 3-acetyl-4-bromo-2-methoxybenzonitrile.
What is the SMILES notation for 3-acetyl-4-bromo-2-methoxybenzonitrile?
The canonical SMILES for 3-acetyl-4-bromo-2-methoxybenzonitrile is COc1c(C#N)ccc(Br)c1C(C)=O.
What is the InChIKey of 3-acetyl-4-bromo-2-methoxybenzonitrile?
The InChIKey is OMEWNBJYMKXRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-6(13)9-8(11)4-3-7(5-12)10(9)14-2/h3-4H,1-2H3.
What are the key properties of 3-acetyl-4-bromo-2-methoxybenzonitrile?
3-acetyl-4-bromo-2-methoxybenzonitrile has a molecular weight of 254.08 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-bromo-2-methoxybenzonitrile is sourced from PubChem (CID 171005396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).