2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide

C14H13N5O3 — CID 58897637

IUPAC2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
SMILESO=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccncc1
InChIInChI=1S/C14H13N5O3/c20-14(18-17-9-11-4-6-15-7-5-11)10-16-12-2-1-3-13(8-12)19(21)22/h1-9,16H,10H2,(H,18,20)/b17-9+
InChIKeyUENBJBLBPDSLQS-RQZCQDPDSA-N
MW299.29 g/mol
LogP1.55
Rot. Bonds6

About 2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide

2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide (PubChem CID 58897637) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
PubChem CID58897637
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
SMILESO=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccncc1
InChIInChI=1S/C14H13N5O3/c20-14(18-17-9-11-4-6-15-7-5-11)10-16-12-2-1-3-13(8-12)19(21)22/h1-9,16H,10H2,(H,18,20)/b17-9+
InChIKeyUENBJBLBPDSLQS-RQZCQDPDSA-N
XLogP1.55
TPSA109.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloroanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5390803
3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide
CID 2185358
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533
2-[3-(4-methoxyphenoxy)anilino]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 73226720
2-(4-chloroanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5392445
2-(2,6-dimethylanilino)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6092833
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 5398288
1-(3-nitroanilino)propan-2-one
CID 141021170
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135579191

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
The IUPAC name of 2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide (CID 58897637) is 2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide is O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccncc1.
What is the InChIKey of 2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
The InChIKey is UENBJBLBPDSLQS-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H13N5O3/c20-14(18-17-9-11-4-6-15-7-5-11)10-16-12-2-1-3-13(8-12)19(21)22/h1-9,16H,10H2,(H,18,20)/b17-9+.
What are the key properties of 2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide has a molecular weight of 299.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide is sourced from PubChem (CID 58897637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).