N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide

C25H19N7O8 — CID 6834257

IUPACN-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide
SMILES[H]/N=C1\OC(c2ccccc2OC)C(=NNC(=O)c2cccc([N+](=O)[O-])c2)C1=NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N7O8/c1-39-19-11-3-2-10-18(19)22-20(27-29-24(33)14-6-4-8-16(12-14)31(35)36)21(23(26)40-22)28-30-25(34)15-7-5-9-17(13-15)32(37)38/h2-13,22,26H,1H3,(H,29,33)(H,30,34)/b26-23-,27-20?,28-21?
InChIKeyQNENGKGCIABDFE-MLQBBHOFSA-N
MW545.47 g/mol
LogP3.13
Rot. Bonds8

About N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide

N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide (PubChem CID 6834257) has the molecular formula C25H19N7O8 and a molecular weight of 545.47 g/mol. Its IUPAC name is N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide
PubChem CID6834257
Molecular FormulaC25H19N7O8
Molecular Weight545.47 g/mol
Exact Mass545.13
IUPAC NameN-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide
SMILES[H]/N=C1\OC(c2ccccc2OC)C(=NNC(=O)c2cccc([N+](=O)[O-])c2)C1=NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N7O8/c1-39-19-11-3-2-10-18(19)22-20(27-29-24(33)14-6-4-8-16(12-14)31(35)36)21(23(26)40-22)28-30-25(34)15-7-5-9-17(13-15)32(37)38/h2-13,22,26H,1H3,(H,29,33)(H,30,34)/b26-23-,27-20?,28-21?
InChIKeyQNENGKGCIABDFE-MLQBBHOFSA-N
XLogP3.13
TPSA211.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide
CID 98535397
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide
CID 135615299
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
CID 9015889
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide
CID 55865426

Frequently Asked Questions

What is the IUPAC name of N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide?
The IUPAC name of N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide (CID 6834257) is N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide.
What is the SMILES notation for N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide?
The canonical SMILES for N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide is [H]/N=C1\OC(c2ccccc2OC)C(=NNC(=O)c2cccc([N+](=O)[O-])c2)C1=NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide?
The InChIKey is QNENGKGCIABDFE-MLQBBHOFSA-N. The full InChI is InChI=1S/C25H19N7O8/c1-39-19-11-3-2-10-18(19)22-20(27-29-24(33)14-6-4-8-16(12-14)31(35)36)21(23(26)40-22)28-30-25(34)15-7-5-9-17(13-15)32(37)38/h2-13,22,26H,1H3,(H,29,33)(H,30,34)/b26-23-,27-20?,28-21?.
What are the key properties of N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide?
N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide has a molecular weight of 545.47 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-imino-2-(2-methoxyphenyl)-4-[(3-nitrobenzoyl)hydrazinylidene]oxolan-3-ylidene]amino]-3-nitrobenzamide is sourced from PubChem (CID 6834257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).