N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide

C22H16N8O5 — CID 6818199

IUPACN-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide
SMILES[H]/N=C1\OC(c2ccc([N+](=O)[O-])cc2)C(=NNC(=O)c2ccncc2)C1=NNC(=O)c1ccncc1
InChIInChI=1S/C22H16N8O5/c23-20-18(27-29-22(32)15-7-11-25-12-8-15)17(26-28-21(31)14-5-9-24-10-6-14)19(35-20)13-1-3-16(4-2-13)30(33)34/h1-12,19,23H,(H,28,31)(H,29,32)/b23-20-,26-17?,27-18?
InChIKeyWGIXMWVPVZQETH-UHUIKBAKSA-N
MW472.42 g/mol
LogP2.01
Rot. Bonds6

About N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide

N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide (PubChem CID 6818199) has the molecular formula C22H16N8O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide
PubChem CID6818199
Molecular FormulaC22H16N8O5
Molecular Weight472.42 g/mol
Exact Mass472.12
IUPAC NameN-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide
SMILES[H]/N=C1\OC(c2ccc([N+](=O)[O-])cc2)C(=NNC(=O)c2ccncc2)C1=NNC(=O)c1ccncc1
InChIInChI=1S/C22H16N8O5/c23-20-18(27-29-22(32)15-7-11-25-12-8-15)17(26-28-21(31)14-5-9-24-10-6-14)19(35-20)13-1-3-16(4-2-13)30(33)34/h1-12,19,23H,(H,28,31)(H,29,32)/b23-20-,26-17?,27-18?
InChIKeyWGIXMWVPVZQETH-UHUIKBAKSA-N
XLogP2.01
TPSA184.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

[[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea
CID 125115576
N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
CID 98535362
N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide
CID 98535397
N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(3-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
CID 6418398
N'-(4-nitrophenyl)pyridine-4-carbohydrazide
CID 21205889
N-diazenyl-4-nitrobenzamide
CID 141438284
4-nitro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409143
4-nitro-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409142
N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
CID 135445084
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
4-nitropyridine;hydrate
CID 132647818
N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide
CID 6966529

Frequently Asked Questions

What is the IUPAC name of N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide (CID 6818199) is N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide is [H]/N=C1\OC(c2ccc([N+](=O)[O-])cc2)C(=NNC(=O)c2ccncc2)C1=NNC(=O)c1ccncc1.
What is the InChIKey of N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is WGIXMWVPVZQETH-UHUIKBAKSA-N. The full InChI is InChI=1S/C22H16N8O5/c23-20-18(27-29-22(32)15-7-11-25-12-8-15)17(26-28-21(31)14-5-9-24-10-6-14)19(35-20)13-1-3-16(4-2-13)30(33)34/h1-12,19,23H,(H,28,31)(H,29,32)/b23-20-,26-17?,27-18?.
What are the key properties of N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide?
N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 472.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 6818199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).