2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide

C27H19N5O7 — CID 58020450

IUPAC2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(C2Nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3O2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H19N5O7/c33-25(19-5-1-3-7-22(19)31(35)36)28-17-11-9-16(10-12-17)27-30-21-15-18(13-14-24(21)39-27)29-26(34)20-6-2-4-8-23(20)32(37)38/h1-15,27,30H,(H,28,33)(H,29,34)
InChIKeyYOKARDZXSDIRJV-UHFFFAOYSA-N
MW525.48 g/mol
LogP5.51
Rot. Bonds7

About 2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide

2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide (PubChem CID 58020450) has the molecular formula C27H19N5O7 and a molecular weight of 525.48 g/mol. Its IUPAC name is 2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide
PubChem CID58020450
Molecular FormulaC27H19N5O7
Molecular Weight525.48 g/mol
Exact Mass525.13
IUPAC Name2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(C2Nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3O2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H19N5O7/c33-25(19-5-1-3-7-22(19)31(35)36)28-17-11-9-16(10-12-17)27-30-21-15-18(13-14-24(21)39-27)29-26(34)20-6-2-4-8-23(20)32(37)38/h1-15,27,30H,(H,28,33)(H,29,34)
InChIKeyYOKARDZXSDIRJV-UHFFFAOYSA-N
XLogP5.51
TPSA165.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.48
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
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N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947537
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318
N-(4-formylphenyl)-2-nitrobenzamide
CID 25179247
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzamide
CID 64786319
2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide
CID 2179848
N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide
CID 37400579
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947161

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide?
The IUPAC name of 2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide (CID 58020450) is 2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide.
What is the SMILES notation for 2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide?
The canonical SMILES for 2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide is O=C(Nc1ccc(C2Nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3O2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide?
The InChIKey is YOKARDZXSDIRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O7/c33-25(19-5-1-3-7-22(19)31(35)36)28-17-11-9-16(10-12-17)27-30-21-15-18(13-14-24(21)39-27)29-26(34)20-6-2-4-8-23(20)32(37)38/h1-15,27,30H,(H,28,33)(H,29,34).
What are the key properties of 2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide?
2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide has a molecular weight of 525.48 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 58020450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).