[1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide

C13H10N4O2 — CID 19815497

IUPAC[1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide
SMILESN#C/N=c1\ccccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O2/c14-10-15-13-7-3-4-8-16(13)9-11-5-1-2-6-12(11)17(18)19/h1-8H,9H2/b15-13+
InChIKeyDSDLQOPBRRTYLG-FYWRMAATSA-N
MW254.25 g/mol
LogP1.83
Rot. Bonds3

About [1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide

[1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide (PubChem CID 19815497) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is [1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide.

Molecular Properties

Compound Name[1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide
PubChem CID19815497
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name[1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide
SMILESN#C/N=c1\ccccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O2/c14-10-15-13-7-3-4-8-16(13)9-11-5-1-2-6-12(11)17(18)19/h1-8H,9H2/b15-13+
InChIKeyDSDLQOPBRRTYLG-FYWRMAATSA-N
XLogP1.83
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 [1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide?
The IUPAC name of [1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide (CID 19815497) is [1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide.
What is the SMILES notation for [1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide?
The canonical SMILES for [1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide is N#C/N=c1\ccccn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide?
The InChIKey is DSDLQOPBRRTYLG-FYWRMAATSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-10-15-13-7-3-4-8-16(13)9-11-5-1-2-6-12(11)17(18)19/h1-8H,9H2/b15-13+.
What are the key properties of [1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide?
[1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide has a molecular weight of 254.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide is sourced from PubChem (CID 19815497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).