2-acetyl-4-bromo-3-methoxybenzonitrile

C10H8BrNO2 — CID 171005577

IUPAC2-acetyl-4-bromo-3-methoxybenzonitrile
SMILESCOc1c(Br)ccc(C#N)c1C(C)=O
InChIInChI=1S/C10H8BrNO2/c1-6(13)9-7(5-12)3-4-8(11)10(9)14-2/h3-4H,1-2H3
InChIKeyGJYWOIHUGZPAMZ-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.53
Rot. Bonds2

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

2-acetyl-4-bromo-3-methoxybenzonitrile (PubChem CID 171005577) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 2-acetyl-4-bromo-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-bromo-3-methoxybenzonitrile
PubChem CID171005577
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name2-acetyl-4-bromo-3-methoxybenzonitrile
SMILESCOc1c(Br)ccc(C#N)c1C(C)=O
InChIInChI=1S/C10H8BrNO2/c1-6(13)9-7(5-12)3-4-8(11)10(9)14-2/h3-4H,1-2H3
InChIKeyGJYWOIHUGZPAMZ-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

3-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
3-acetyl-2,4-dibromobenzonitrile
CID 171007444
2-(3-bromo-6-cyano-2-methoxyphenyl)acetic acid
CID 131336345
3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
4-bromo-3-hydroxy-2-methoxybenzonitrile
CID 117328110
4-bromo-2-chloro-3-methoxybenzonitrile
CID 130064387
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-bromo-3-methoxybenzonitrile?
The IUPAC name of 2-acetyl-4-bromo-3-methoxybenzonitrile (CID 171005577) is 2-acetyl-4-bromo-3-methoxybenzonitrile.
What is the SMILES notation for 2-acetyl-4-bromo-3-methoxybenzonitrile?
The canonical SMILES for 2-acetyl-4-bromo-3-methoxybenzonitrile is COc1c(Br)ccc(C#N)c1C(C)=O.
What is the InChIKey of 2-acetyl-4-bromo-3-methoxybenzonitrile?
The InChIKey is GJYWOIHUGZPAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-6(13)9-7(5-12)3-4-8(11)10(9)14-2/h3-4H,1-2H3.
What are the key properties of 2-acetyl-4-bromo-3-methoxybenzonitrile?
2-acetyl-4-bromo-3-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 2-acetyl-4-bromo-3-methoxybenzonitrile is sourced from PubChem (CID 171005577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).