4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile

C12H13NO — CID 153372839

IUPAC4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile
SMILESC/C=C(\C)c1ccc(C#N)cc1OC
InChIInChI=1S/C12H13NO/c1-4-9(2)11-6-5-10(8-13)7-12(11)14-3/h4-7H,1-3H3/b9-4+
InChIKeyIGJONNLQTAGSBU-RUDMXATFSA-N
MW187.24 g/mol
LogP2.99
Rot. Bonds2

About 4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile

4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile (PubChem CID 153372839) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile
PubChem CID153372839
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile
SMILESC/C=C(\C)c1ccc(C#N)cc1OC
InChIInChI=1S/C12H13NO/c1-4-9(2)11-6-5-10(8-13)7-12(11)14-3/h4-7H,1-3H3/b9-4+
InChIKeyIGJONNLQTAGSBU-RUDMXATFSA-N
XLogP2.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-3-methoxybenzonitrile
CID 70047109
4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
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methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
(4-cyano-2-methoxyphenyl)borinic acid
CID 144769726
3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
CID 87293148
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
(4-cyano-2-methoxyphenoxy)boronic acid
CID 153409326
3-ethenoxy-4-methoxybenzonitrile
CID 45091196
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
3-methoxy-4-(3-oxobutyl)benzonitrile
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4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile?
The IUPAC name of 4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile (CID 153372839) is 4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile is C/C=C(\C)c1ccc(C#N)cc1OC.
What is the InChIKey of 4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile?
The InChIKey is IGJONNLQTAGSBU-RUDMXATFSA-N. The full InChI is InChI=1S/C12H13NO/c1-4-9(2)11-6-5-10(8-13)7-12(11)14-3/h4-7H,1-3H3/b9-4+.
What are the key properties of 4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile?
4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile is sourced from PubChem (CID 153372839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).