2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile

C17H10N2 — CID 72576976

IUPAC2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile
SMILES[C-]#[N+]C(C#N)=C1C(=C)Cc2cc3ccccc3cc21
InChIInChI=1S/C17H10N2/c1-11-7-14-8-12-5-3-4-6-13(12)9-15(14)17(11)16(10-18)19-2/h3-6,8-9H,1,7H2
InChIKeyXOMQLRQLFGDNBB-UHFFFAOYSA-N
MW242.28 g/mol
LogP4.11
Rot. Bonds

About 2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile

2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile (PubChem CID 72576976) has the molecular formula C17H10N2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile
PubChem CID72576976
Molecular FormulaC17H10N2
Molecular Weight242.28 g/mol
Exact Mass242.08
IUPAC Name2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile
SMILES[C-]#[N+]C(C#N)=C1C(=C)Cc2cc3ccccc3cc21
InChIInChI=1S/C17H10N2/c1-11-7-14-8-12-5-3-4-6-13(12)9-15(14)17(11)16(10-18)19-2/h3-6,8-9H,1,7H2
InChIKeyXOMQLRQLFGDNBB-UHFFFAOYSA-N
XLogP4.11
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
CID 171050901
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile
CID 59942900
[3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate
CID 21040498
2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
CID 76826386
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile
CID 90981191
hexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
CID 58250867
nonacyclo[19.16.0.03,19.04,17.06,15.08,13.023,36.025,34.027,32]heptatriaconta-1(37),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33,35-octadecaene
CID 59787194
(9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 172528076
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
2-(1,2-dihydrocyclopenta[b]naphthalen-3-ylidene)propanedinitrile
CID 87085090
(5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile
CID 160880778

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile?
The IUPAC name of 2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile (CID 72576976) is 2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile.
What is the SMILES notation for 2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile?
The canonical SMILES for 2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile is [C-]#[N+]C(C#N)=C1C(=C)Cc2cc3ccccc3cc21.
What is the InChIKey of 2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile?
The InChIKey is XOMQLRQLFGDNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2/c1-11-7-14-8-12-5-3-4-6-13(12)9-15(14)17(11)16(10-18)19-2/h3-6,8-9H,1,7H2.
What are the key properties of 2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile?
2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile has a molecular weight of 242.28 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile is sourced from PubChem (CID 72576976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).