(2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile

C17H10N2O — CID 155626958

IUPAC(2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2ccc3ccccc3c2C(=O)C1C
InChIInChI=1S/C17H10N2O/c1-10-15(14(9-18)19-2)13-8-7-11-5-3-4-6-12(11)16(13)17(10)20/h3-8,10H,1H3/b15-14+
InChIKeyUFYSIRUWHWPBGK-CCEZHUSRSA-N
MW258.28 g/mol
LogP3.83
Rot. Bonds

About (2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile

(2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile (PubChem CID 155626958) has the molecular formula C17H10N2O and a molecular weight of 258.28 g/mol. Its IUPAC name is (2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile
PubChem CID155626958
Molecular FormulaC17H10N2O
Molecular Weight258.28 g/mol
Exact Mass258.08
IUPAC Name(2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2ccc3ccccc3c2C(=O)C1C
InChIInChI=1S/C17H10N2O/c1-10-15(14(9-18)19-2)13-8-7-11-5-3-4-6-12(11)16(13)17(10)20/h3-8,10H,1H3/b15-14+
InChIKeyUFYSIRUWHWPBGK-CCEZHUSRSA-N
XLogP3.83
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.83
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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Related Compounds

3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione
CID 10343512
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
2-methyl-3,4-dihydro-2H-phenanthren-1-one;hydrochloride
CID 141017293
14-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),2(11),3,5,7,9,16,18-octaene-13,15-dione
CID 163684213
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707662
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
4-(2-hydroxynaphthalen-1-yl)naphthalene-1-carbonitrile
CID 131985794
benzo[c]fluoren-7-one
CID 22413
cyanic acid;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 70289333
2-methyl-2H-phenanthren-1-one
CID 154182792
2-(2-methylnaphthalen-1-yl)benzonitrile
CID 15858394
(2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile
CID 177256317

Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile (CID 155626958) is (2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile is [C-]#[N+]/C(C#N)=C1/c2ccc3ccccc3c2C(=O)C1C.
What is the InChIKey of (2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile?
The InChIKey is UFYSIRUWHWPBGK-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H10N2O/c1-10-15(14(9-18)19-2)13-8-7-11-5-3-4-6-12(11)16(13)17(10)20/h3-8,10H,1H3/b15-14+.
What are the key properties of (2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile?
(2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile has a molecular weight of 258.28 g/mol, XLogP of 3.83, 0 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-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile is sourced from PubChem (CID 155626958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).