(Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile

C17H12N2O2 — CID 140739595

IUPAC(Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\OC)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H12N2O2/c1-19-16(12-18)17(20-2)13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-11H,2H3/b17-16-
InChIKeyIAZKCXZORSPMEF-MSUUIHNZSA-N
MW276.30 g/mol
LogP4.24
Rot. Bonds4

About (Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile

(Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile (PubChem CID 140739595) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is (Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile
PubChem CID140739595
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name(Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\OC)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H12N2O2/c1-19-16(12-18)17(20-2)13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-11H,2H3/b17-16-
InChIKeyIAZKCXZORSPMEF-MSUUIHNZSA-N
XLogP4.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-phenoxybenzoyl cyanide
CID 20510497
(E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile
CID 59642300
(Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile
CID 130470422
CID 159259752
CID 159259752
2-cyano-N-[1-(4-phenoxyphenyl)ethylideneamino]acetamide
CID 5171584
methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate
CID 170565579
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile
CID 90460130
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
(Z)-3-(4-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849624
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile
CID 1470987

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile (CID 140739595) is (Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile is [C-]#[N+]/C(C#N)=C(\OC)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile?
The InChIKey is IAZKCXZORSPMEF-MSUUIHNZSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-19-16(12-18)17(20-2)13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-11H,2H3/b17-16-.
What are the key properties of (Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile?
(Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 276.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 140739595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).