2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile

C13H11N3O2 — CID 3680100

IUPAC2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C=C(C#N)C#N
InChIInChI=1S/C13H11N3O2/c1-8-4-9(2)13(16(17)18)10(3)12(8)5-11(6-14)7-15/h4-5H,1-3H3
InChIKeyOBMADVGQTPOTBC-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.95
Rot. Bonds2

About 2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile

2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile (PubChem CID 3680100) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile
PubChem CID3680100
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C=C(C#N)C#N
InChIInChI=1S/C13H11N3O2/c1-8-4-9(2)13(16(17)18)10(3)12(8)5-11(6-14)7-15/h4-5H,1-3H3
InChIKeyOBMADVGQTPOTBC-UHFFFAOYSA-N
XLogP2.95
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile (CID 3680100) is 2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile is Cc1cc(C)c([N+](=O)[O-])c(C)c1C=C(C#N)C#N.
What is the InChIKey of 2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile?
The InChIKey is OBMADVGQTPOTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-8-4-9(2)13(16(17)18)10(3)12(8)5-11(6-14)7-15/h4-5H,1-3H3.
What are the key properties of 2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile?
2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile has a molecular weight of 241.25 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile is sourced from PubChem (CID 3680100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).