(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile

C19H12N2O — CID 58490119

IUPAC(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(=O)c2ccc(C)cc2-c2cc(C)ccc21
InChIInChI=1S/C19H12N2O/c1-11-4-6-13-15(8-11)16-9-12(2)5-7-14(16)19(22)18(13)17(10-20)21-3/h4-9H,1-2H3/b18-17-
InChIKeyMBOIUJLOUNSLMK-ZCXUNETKSA-N
MW284.32 g/mol
LogP4.32
Rot. Bonds

About (2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile

(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile (PubChem CID 58490119) has the molecular formula C19H12N2O and a molecular weight of 284.32 g/mol. Its IUPAC name is (2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
PubChem CID58490119
Molecular FormulaC19H12N2O
Molecular Weight284.32 g/mol
Exact Mass284.09
IUPAC Name(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(=O)c2ccc(C)cc2-c2cc(C)ccc21
InChIInChI=1S/C19H12N2O/c1-11-4-6-13-15(8-11)16-9-12(2)5-7-14(16)19(22)18(13)17(10-20)21-3/h4-9H,1-2H3/b18-17-
InChIKeyMBOIUJLOUNSLMK-ZCXUNETKSA-N
XLogP4.32
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 54.32
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile (CID 58490119) is (2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C(=O)c2ccc(C)cc2-c2cc(C)ccc21.
What is the InChIKey of (2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile?
The InChIKey is MBOIUJLOUNSLMK-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H12N2O/c1-11-4-6-13-15(8-11)16-9-12(2)5-7-14(16)19(22)18(13)17(10-20)21-3/h4-9H,1-2H3/b18-17-.
What are the key properties of (2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile?
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile has a molecular weight of 284.32 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 58490119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).