(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile

C13H8N2O — CID 172525597

IUPAC(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\CC(=O)c2ccc(C)cc21
InChIInChI=1S/C13H8N2O/c1-8-3-4-9-10(5-8)11(6-13(9)16)12(7-14)15-2/h3-5H,6H2,1H3/b12-11+
InChIKeyULOWKXJCIBXLDA-VAWYXSNFSA-N
MW208.22 g/mol
LogP2.74
Rot. Bonds

About (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile

(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile (PubChem CID 172525597) has the molecular formula C13H8N2O and a molecular weight of 208.22 g/mol. Its IUPAC name is (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
PubChem CID172525597
Molecular FormulaC13H8N2O
Molecular Weight208.22 g/mol
Exact Mass208.06
IUPAC Name(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\CC(=O)c2ccc(C)cc21
InChIInChI=1S/C13H8N2O/c1-8-3-4-9-10(5-8)11(6-13(9)16)12(7-14)15-2/h3-5H,6H2,1H3/b12-11+
InChIKeyULOWKXJCIBXLDA-VAWYXSNFSA-N
XLogP2.74
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.74
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

(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
7-methylnaphthalene-1,2,4-trione
CID 54358418
2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
CID 76826386
5-methyl-3-methylideneinden-1-one
CID 153330245
(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile
CID 58518245
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518215
(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile
CID 58518259
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[2,1-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 161086357
(2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile
CID 142287600
(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-(4-methylphenyl)iminoinden-1-ylidene]-2-isocyanoacetonitrile
CID 20816602
2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile
CID 72579725
(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile
CID 177124744

Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile (CID 172525597) is (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile is [C-]#[N+]/C(C#N)=C1\CC(=O)c2ccc(C)cc21.
What is the InChIKey of (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile?
The InChIKey is ULOWKXJCIBXLDA-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H8N2O/c1-8-3-4-9-10(5-8)11(6-13(9)16)12(7-14)15-2/h3-5H,6H2,1H3/b12-11+.
What are the key properties of (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile?
(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile has a molecular weight of 208.22 g/mol, XLogP of 2.74, 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-(6-methyl-3-oxoinden-1-ylidene)acetonitrile is sourced from PubChem (CID 172525597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).