5-acetyl-3-bromo-2-methoxybenzonitrile

C10H8BrNO2 — CID 171005539

IUPAC5-acetyl-3-bromo-2-methoxybenzonitrile
SMILESCOc1c(Br)cc(C(C)=O)cc1C#N
InChIInChI=1S/C10H8BrNO2/c1-6(13)7-3-8(5-12)10(14-2)9(11)4-7/h3-4H,1-2H3
InChIKeyNWDRSPPHDSSPMM-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.53
Rot. Bonds2

About 5-acetyl-3-bromo-2-methoxybenzonitrile

5-acetyl-3-bromo-2-methoxybenzonitrile (PubChem CID 171005539) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 5-acetyl-3-bromo-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-acetyl-3-bromo-2-methoxybenzonitrile
PubChem CID171005539
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name5-acetyl-3-bromo-2-methoxybenzonitrile
SMILESCOc1c(Br)cc(C(C)=O)cc1C#N
InChIInChI=1S/C10H8BrNO2/c1-6(13)7-3-8(5-12)10(14-2)9(11)4-7/h3-4H,1-2H3
InChIKeyNWDRSPPHDSSPMM-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

1-(3-amino-5-bromo-4-methoxyphenyl)ethanone
CID 14734843
5-acetyl-3-bromo-2-formylbenzonitrile
CID 171010134
2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
3-acetyl-5-bromo-4-methoxybenzonitrile
CID 171005505
3-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
3-acetyl-5-hydroxy-2-methoxybenzonitrile
CID 171020326
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
CID 134651982
6-acetyl-1H-indazole-4-carbonitrile
CID 163708839
5-acetyl-2-formyl-3-methoxybenzonitrile
CID 171013495
1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene
CID 161089581

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-bromo-2-methoxybenzonitrile?
The IUPAC name of 5-acetyl-3-bromo-2-methoxybenzonitrile (CID 171005539) is 5-acetyl-3-bromo-2-methoxybenzonitrile.
What is the SMILES notation for 5-acetyl-3-bromo-2-methoxybenzonitrile?
The canonical SMILES for 5-acetyl-3-bromo-2-methoxybenzonitrile is COc1c(Br)cc(C(C)=O)cc1C#N.
What is the InChIKey of 5-acetyl-3-bromo-2-methoxybenzonitrile?
The InChIKey is NWDRSPPHDSSPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-6(13)7-3-8(5-12)10(14-2)9(11)4-7/h3-4H,1-2H3.
What are the key properties of 5-acetyl-3-bromo-2-methoxybenzonitrile?
5-acetyl-3-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 5-acetyl-3-bromo-2-methoxybenzonitrile is sourced from PubChem (CID 171005539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).