4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile

C12H13NO2 — CID 170477013

IUPAC4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile
SMILESCOc1cc(C=CCCO)ccc1C#N
InChIInChI=1S/C12H13NO2/c1-15-12-8-10(4-2-3-7-14)5-6-11(12)9-13/h2,4-6,8,14H,3,7H2,1H3
InChIKeyQADMAZYAUDCBJV-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.96
Rot. Bonds4

About 4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile

4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile (PubChem CID 170477013) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile
PubChem CID170477013
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile
SMILESCOc1cc(C=CCCO)ccc1C#N
InChIInChI=1S/C12H13NO2/c1-15-12-8-10(4-2-3-7-14)5-6-11(12)9-13/h2,4-6,8,14H,3,7H2,1H3
InChIKeyQADMAZYAUDCBJV-UHFFFAOYSA-N
XLogP1.96
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromobut-1-enyl)-2-methoxybenzonitrile
CID 170497897
4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile
CID 169475907
5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
CID 170487372
4-(3-azidoprop-1-enyl)-2-methoxybenzonitrile
CID 169462173
4-[3-methoxy-4-(methoxymethoxy)phenyl]but-3-en-1-ol
CID 54330886
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate
CID 119051361
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile
CID 170487913
(E)-11-(3,4-dimethoxyphenyl)undec-10-en-2-yn-1-ol
CID 22164993
5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile
CID 79329259

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile (CID 170477013) is 4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile is COc1cc(C=CCCO)ccc1C#N.
What is the InChIKey of 4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile?
The InChIKey is QADMAZYAUDCBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-15-12-8-10(4-2-3-7-14)5-6-11(12)9-13/h2,4-6,8,14H,3,7H2,1H3.
What are the key properties of 4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile?
4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile has a molecular weight of 203.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile is sourced from PubChem (CID 170477013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).