4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile

C15H11Cl2NO2 — CID 58046334

IUPAC4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2NO2/c1-20-14-6-9(8-18)2-4-11(14)15(19)10-3-5-12(16)13(17)7-10/h2-7,15,19H,1H3
InChIKeyXHGPJAXNURBTTN-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.96
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile

4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile (PubChem CID 58046334) has the molecular formula C15H11Cl2NO2 and a molecular weight of 308.16 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile
PubChem CID58046334
Molecular FormulaC15H11Cl2NO2
Molecular Weight308.16 g/mol
Exact Mass307.02
IUPAC Name4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2NO2/c1-20-14-6-9(8-18)2-4-11(14)15(19)10-3-5-12(16)13(17)7-10/h2-7,15,19H,1H3
InChIKeyXHGPJAXNURBTTN-UHFFFAOYSA-N
XLogP3.96
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-4,5-dimethoxyphenyl)-(3,4-dichlorophenyl)methanol
CID 61087950
3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118
(4-chloro-2-methoxyphenyl)-(3-chloro-4-methylphenyl)methanol
CID 107560197
(3,4-dichlorophenyl)-(3-methoxy-4-methylphenyl)methanol
CID 61081399
(3-bromo-4-chlorophenyl)-(2,4-dimethoxyphenyl)methanol
CID 115566318
4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
3-methoxy-4-(3-methylbutan-2-yl)benzonitrile
CID 166663498
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile
CID 167616676
(3,4-dichlorophenyl)-(4-fluoro-3-methoxyphenyl)methanol
CID 81284055
(3-chloro-4-methoxyphenyl)-(2,4-dichlorophenyl)methanol
CID 61101565
4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 142416614

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile?
The IUPAC name of 4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile (CID 58046334) is 4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1C(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile?
The InChIKey is XHGPJAXNURBTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO2/c1-20-14-6-9(8-18)2-4-11(14)15(19)10-3-5-12(16)13(17)7-10/h2-7,15,19H,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile?
4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile has a molecular weight of 308.16 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile is sourced from PubChem (CID 58046334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).