4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile

C20H20N2O3 — CID 21482348

IUPAC4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile
SMILESCOc1ccc(C(C#N)(CC(C)N=C=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-15(22-14-23)12-20(13-21,16-4-8-18(24-2)9-5-16)17-6-10-19(25-3)11-7-17/h4-11,15H,12H2,1-3H3
InChIKeyPRMOHZHJCBLRJO-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.63
Rot. Bonds7

About 4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile

4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile (PubChem CID 21482348) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile.

Molecular Properties

Compound Name4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile
PubChem CID21482348
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile
SMILESCOc1ccc(C(C#N)(CC(C)N=C=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-15(22-14-23)12-20(13-21,16-4-8-18(24-2)9-5-16)17-6-10-19(25-3)11-7-17/h4-11,15H,12H2,1-3H3
InChIKeyPRMOHZHJCBLRJO-UHFFFAOYSA-N
XLogP3.63
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-methoxyphenyl)-3-methyl-2-phenylbutanenitrile
CID 134956914
2-(4-methoxyphenyl)-2-phenylpropanenitrile
CID 175950796
1-(2-fluoro-1-isocyanato-2-methylpropyl)-4-methoxybenzene
CID 84788953
2-amino-2-(4-methoxyphenyl)propanenitrile
CID 16787695
2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile
CID 102306314
2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene
CID 5492450
2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile
CID 100984975
2-(ethylamino)-4-(4-methoxyphenoxy)-2-methylpentanenitrile
CID 64727805
(2R)-2,3-bis(4-methoxyphenyl)-2-methylpropanenitrile
CID 129389679
(2R)-4-(4-methoxyphenyl)-4-methylpentan-2-amine
CID 42077610
3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile
CID 170946196
2-(hydroxymethyl)-2-(4-methoxyphenyl)propane-1,3-diol
CID 175668445

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile?
The IUPAC name of 4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile (CID 21482348) is 4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile.
What is the SMILES notation for 4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile?
The canonical SMILES for 4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile is COc1ccc(C(C#N)(CC(C)N=C=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile?
The InChIKey is PRMOHZHJCBLRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-15(22-14-23)12-20(13-21,16-4-8-18(24-2)9-5-16)17-6-10-19(25-3)11-7-17/h4-11,15H,12H2,1-3H3.
What are the key properties of 4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile?
4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile has a molecular weight of 336.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2,2-bis(4-methoxyphenyl)pentanenitrile is sourced from PubChem (CID 21482348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).