(2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile

C17H14N2O — CID 153467380

IUPAC(2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/C(C)C)Oc2ccccc21
InChIInChI=1S/C17H14N2O/c1-12(2)8-9-13-10-15(16(11-18)19-3)14-6-4-5-7-17(14)20-13/h4-10,12H,1-2H3/b9-8+,16-15+
InChIKeyBUJQPKIYHGIRAN-IZCPETMFSA-N
MW262.31 g/mol
LogP4.33
Rot. Bonds2

About (2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile

(2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile (PubChem CID 153467380) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile
PubChem CID153467380
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name(2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/C(C)C)Oc2ccccc21
InChIInChI=1S/C17H14N2O/c1-12(2)8-9-13-10-15(16(11-18)19-3)14-6-4-5-7-17(14)20-13/h4-10,12H,1-2H3/b9-8+,16-15+
InChIKeyBUJQPKIYHGIRAN-IZCPETMFSA-N
XLogP4.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile (CID 153467380) is (2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/C(C)C)Oc2ccccc21.
What is the InChIKey of (2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile?
The InChIKey is BUJQPKIYHGIRAN-IZCPETMFSA-N. The full InChI is InChI=1S/C17H14N2O/c1-12(2)8-9-13-10-15(16(11-18)19-3)14-6-4-5-7-17(14)20-13/h4-10,12H,1-2H3/b9-8+,16-15+.
What are the key properties of (2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile?
(2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile has a molecular weight of 262.31 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile is sourced from PubChem (CID 153467380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).