2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile

C19H14N4O — CID 168544011

IUPAC2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile
SMILESCc1ccc2oc(-c3cccc(NC=C(C#N)C#N)c3C)nc2c1
InChIInChI=1S/C19H14N4O/c1-12-6-7-18-17(8-12)23-19(24-18)15-4-3-5-16(13(15)2)22-11-14(9-20)10-21/h3-8,11,22H,1-2H3
InChIKeyBNMKBIULEYCXTE-UHFFFAOYSA-N
MW314.35 g/mol
LogP4.45
Rot. Bonds3

About 2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile

2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile (PubChem CID 168544011) has the molecular formula C19H14N4O and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile
PubChem CID168544011
Molecular FormulaC19H14N4O
Molecular Weight314.35 g/mol
Exact Mass314.12
IUPAC Name2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile
SMILESCc1ccc2oc(-c3cccc(NC=C(C#N)C#N)c3C)nc2c1
InChIInChI=1S/C19H14N4O/c1-12-6-7-18-17(8-12)23-19(24-18)15-4-3-5-16(13(15)2)22-11-14(9-20)10-21/h3-8,11,22H,1-2H3
InChIKeyBNMKBIULEYCXTE-UHFFFAOYSA-N
XLogP4.45
TPSA85.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 168522807
2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539503
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
2-(2,3-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089234
3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 1109872
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile
CID 168544141
N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 4089024
(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1363089
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-chloro-6-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 107051373

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile (CID 168544011) is 2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile is Cc1ccc2oc(-c3cccc(NC=C(C#N)C#N)c3C)nc2c1.
What is the InChIKey of 2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile?
The InChIKey is BNMKBIULEYCXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O/c1-12-6-7-18-17(8-12)23-19(24-18)15-4-3-5-16(13(15)2)22-11-14(9-20)10-21/h3-8,11,22H,1-2H3.
What are the key properties of 2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile?
2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile has a molecular weight of 314.35 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).