3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate

C20H16N4O7 — CID 45052608

IUPAC3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
SMILESO.O=C(Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H14N4O6.H2O/c25-19(13-4-1-8-17(10-13)23(27)28)21-15-6-3-7-16(12-15)22-20(26)14-5-2-9-18(11-14)24(29)30;/h1-12H,(H,21,25)(H,22,26);1H2
InChIKeyVFPIYXNBUCDVST-UHFFFAOYSA-N
MW424.37 g/mol
LogP3.18
Rot. Bonds6

About 3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate

3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate (PubChem CID 45052608) has the molecular formula C20H16N4O7 and a molecular weight of 424.37 g/mol. Its IUPAC name is 3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate.

Molecular Properties

Compound Name3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
PubChem CID45052608
Molecular FormulaC20H16N4O7
Molecular Weight424.37 g/mol
Exact Mass424.10
IUPAC Name3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
SMILESO.O=C(Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H14N4O6.H2O/c25-19(13-4-1-8-17(10-13)23(27)28)21-15-6-3-7-16(12-15)22-20(26)14-5-2-9-18(11-14)24(29)30;/h1-12H,(H,21,25)(H,22,26);1H2
InChIKeyVFPIYXNBUCDVST-UHFFFAOYSA-N
XLogP3.18
TPSA175.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 2990730
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
N-(4-chloro-3-hydroxyphenyl)-3-nitrobenzamide
CID 64786524
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate?
The IUPAC name of 3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate (CID 45052608) is 3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate.
What is the SMILES notation for 3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate?
The canonical SMILES for 3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate is O.O=C(Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate?
The InChIKey is VFPIYXNBUCDVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6.H2O/c25-19(13-4-1-8-17(10-13)23(27)28)21-15-6-3-7-16(12-15)22-20(26)14-5-2-9-18(11-14)24(29)30;/h1-12H,(H,21,25)(H,22,26);1H2.
What are the key properties of 3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate?
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate has a molecular weight of 424.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate is sourced from PubChem (CID 45052608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).