2-isocyanato-2-(4-propoxyphenyl)acetonitrile

C12H12N2O2 — CID 82884341

IUPAC2-isocyanato-2-(4-propoxyphenyl)acetonitrile
SMILESCCCOc1ccc(C(C#N)N=C=O)cc1
InChIInChI=1S/C12H12N2O2/c1-2-7-16-11-5-3-10(4-6-11)12(8-13)14-9-15/h3-6,12H,2,7H2,1H3
InChIKeyNDKYQPFYFFYIRD-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.38
Rot. Bonds5

About 2-isocyanato-2-(4-propoxyphenyl)acetonitrile

2-isocyanato-2-(4-propoxyphenyl)acetonitrile (PubChem CID 82884341) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-isocyanato-2-(4-propoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-isocyanato-2-(4-propoxyphenyl)acetonitrile
PubChem CID82884341
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-isocyanato-2-(4-propoxyphenyl)acetonitrile
SMILESCCCOc1ccc(C(C#N)N=C=O)cc1
InChIInChI=1S/C12H12N2O2/c1-2-7-16-11-5-3-10(4-6-11)12(8-13)14-9-15/h3-6,12H,2,7H2,1H3
InChIKeyNDKYQPFYFFYIRD-UHFFFAOYSA-N
XLogP2.38
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(propan-2-ylamino)-2-(4-propoxyphenyl)acetonitrile
CID 55079162
2-(cyclopropylamino)-2-(4-propoxyphenyl)acetonitrile
CID 62496121
2-(ethylamino)-4-(4-propoxyphenoxy)butanenitrile
CID 63028658
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
1-[phenyl-(4-propoxyphenyl)methyl]-4-propoxybenzene
CID 91374788
1-(4-propoxyphenyl)prop-2-yn-1-ol
CID 18175407
3-(4-butoxyphenyl)pentanedinitrile
CID 20546125
1-(1-hydroperoxyethyl)-4-propoxybenzene
CID 11241018
1-pentan-3-yl-4-(4-propoxyphenyl)benzene
CID 126760661
(1R)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 66516534
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-(4-propoxyphenyl)acetonitrile?
The IUPAC name of 2-isocyanato-2-(4-propoxyphenyl)acetonitrile (CID 82884341) is 2-isocyanato-2-(4-propoxyphenyl)acetonitrile.
What is the SMILES notation for 2-isocyanato-2-(4-propoxyphenyl)acetonitrile?
The canonical SMILES for 2-isocyanato-2-(4-propoxyphenyl)acetonitrile is CCCOc1ccc(C(C#N)N=C=O)cc1.
What is the InChIKey of 2-isocyanato-2-(4-propoxyphenyl)acetonitrile?
The InChIKey is NDKYQPFYFFYIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-7-16-11-5-3-10(4-6-11)12(8-13)14-9-15/h3-6,12H,2,7H2,1H3.
What are the key properties of 2-isocyanato-2-(4-propoxyphenyl)acetonitrile?
2-isocyanato-2-(4-propoxyphenyl)acetonitrile has a molecular weight of 216.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-(4-propoxyphenyl)acetonitrile is sourced from PubChem (CID 82884341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).