N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide

C18H13N3O — CID 5375698

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H13N3O/c19-10-9-18(22)21-20-12-17-15-7-3-1-5-13(15)11-14-6-2-4-8-16(14)17/h1-8,11-12H,9H2,(H,21,22)/b20-12+
InChIKeyLWJBKMKWGBUUMS-UDWIEESQSA-N
MW287.32 g/mol
LogP3.36
Rot. Bonds3

About N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide

N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide (PubChem CID 5375698) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide
PubChem CID5375698
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H13N3O/c19-10-9-18(22)21-20-12-17-15-7-3-1-5-13(15)11-14-6-2-4-8-16(14)17/h1-8,11-12H,9H2,(H,21,22)/b20-12+
InChIKeyLWJBKMKWGBUUMS-UDWIEESQSA-N
XLogP3.36
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide (CID 5375698) is N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide is N#CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide?
The InChIKey is LWJBKMKWGBUUMS-UDWIEESQSA-N. The full InChI is InChI=1S/C18H13N3O/c19-10-9-18(22)21-20-12-17-15-7-3-1-5-13(15)11-14-6-2-4-8-16(14)17/h1-8,11-12H,9H2,(H,21,22)/b20-12+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide?
N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide has a molecular weight of 287.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 5375698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).