2-methoxy-5-propanoylbenzonitrile

C11H11NO2 — CID 39238144

IUPAC2-methoxy-5-propanoylbenzonitrile
SMILESCCC(=O)c1ccc(OC)c(C#N)c1
InChIInChI=1S/C11H11NO2/c1-3-10(13)8-4-5-11(14-2)9(6-8)7-12/h4-6H,3H2,1-2H3
InChIKeyNHFMJYYREVAIKM-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.16
Rot. Bonds3

About 2-methoxy-5-propanoylbenzonitrile

2-methoxy-5-propanoylbenzonitrile (PubChem CID 39238144) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-methoxy-5-propanoylbenzonitrile.

Molecular Properties

Compound Name2-methoxy-5-propanoylbenzonitrile
PubChem CID39238144
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-methoxy-5-propanoylbenzonitrile
SMILESCCC(=O)c1ccc(OC)c(C#N)c1
InChIInChI=1S/C11H11NO2/c1-3-10(13)8-4-5-11(14-2)9(6-8)7-12/h4-6H,3H2,1-2H3
InChIKeyNHFMJYYREVAIKM-UHFFFAOYSA-N
XLogP2.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336300
propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
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1-(3-methoxy-4-methylphenyl)propan-1-one
CID 71349712
3-cyano-N-(diaminomethylidene)-4-methoxybenzamide
CID 23195916
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
1-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-one
CID 91657177
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
4-cyano-3-methoxybenzoyl chloride
CID 45081742
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-propanoylbenzonitrile?
The IUPAC name of 2-methoxy-5-propanoylbenzonitrile (CID 39238144) is 2-methoxy-5-propanoylbenzonitrile.
What is the SMILES notation for 2-methoxy-5-propanoylbenzonitrile?
The canonical SMILES for 2-methoxy-5-propanoylbenzonitrile is CCC(=O)c1ccc(OC)c(C#N)c1.
What is the InChIKey of 2-methoxy-5-propanoylbenzonitrile?
The InChIKey is NHFMJYYREVAIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-10(13)8-4-5-11(14-2)9(6-8)7-12/h4-6H,3H2,1-2H3.
What are the key properties of 2-methoxy-5-propanoylbenzonitrile?
2-methoxy-5-propanoylbenzonitrile has a molecular weight of 189.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-propanoylbenzonitrile is sourced from PubChem (CID 39238144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).