N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide

C23H18N8O7 — CID 98535397

About N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide

N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide (PubChem CID 98535397) has the molecular formula C23H18N8O7 and a molecular weight of 518.45 g/mol. Its IUPAC name is N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide
• PubChem CID: 98535397
• Molecular Formula: C23H18N8O7
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide
• SMILES: [H]/N=C1\O[C@@H](c2ccncc2)[C@H](NNC(=O)c2cccc([N+](=O)[O-])c2)\C1=N/NC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H18N8O7/c24-21-19(27-29-23(33)15-4-2-6-17(12-15)31(36)37)18(20(38-21)13-7-9-25-10-8-13)26-28-22(32)14-3-1-5-16(11-14)30(34)35/h1-12,18,20,24,26H,(H,28,32)(H,29,33)/b24-21-,27-19+/t18-,20+/m1/s1
• InChIKey: ITCBWYHRIUEALF-PDCHGOORSA-N
• XLogP: 2.04
• TPSA: 214.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide?

The IUPAC name of N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide (CID 98535397) is N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide.

What is the SMILES notation for N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide?

The canonical SMILES for N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide is [H]/N=C1\O[C@@H](c2ccncc2)[C@H](NNC(=O)c2cccc([N+](=O)[O-])c2)\C1=N/NC(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide?

The InChIKey is ITCBWYHRIUEALF-PDCHGOORSA-N. The full InChI is InChI=1S/C23H18N8O7/c24-21-19(27-29-23(33)15-4-2-6-17(12-15)31(36)37)18(20(38-21)13-7-9-25-10-8-13)26-28-22(32)14-3-1-5-16(11-14)30(34)35/h1-12,18,20,24,26H,(H,28,32)(H,29,33)/b24-21-,27-19+/t18-,20+/m1/s1.

What are the key properties of N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide?

N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide has a molecular weight of 518.45 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(4R,5S)-2-imino-4-[2-(3-nitrobenzoyl)hydrazinyl]-5-pyridin-4-yloxolan-3-ylidene]amino]-3-nitrobenzamide is sourced from PubChem (CID 98535397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).