3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide

C21H15N5O8 — CID 3606641

IUPAC3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
SMILESO=C(NC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N5O8/c27-20(14-5-2-8-17(11-14)25(31)32)22-19(13-4-1-7-16(10-13)24(29)30)23-21(28)15-6-3-9-18(12-15)26(33)34/h1-12,19H,(H,22,27)(H,23,28)
InChIKeyPJEGCFLASCHJSW-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.27
Rot. Bonds8

About 3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide

3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide (PubChem CID 3606641) has the molecular formula C21H15N5O8 and a molecular weight of 465.38 g/mol. Its IUPAC name is 3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
PubChem CID3606641
Molecular FormulaC21H15N5O8
Molecular Weight465.38 g/mol
Exact Mass465.09
IUPAC Name3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
SMILESO=C(NC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N5O8/c27-20(14-5-2-8-17(11-14)25(31)32)22-19(13-4-1-7-16(10-13)24(29)30)23-21(28)15-6-3-9-18(12-15)26(33)34/h1-12,19H,(H,22,27)(H,23,28)
InChIKeyPJEGCFLASCHJSW-UHFFFAOYSA-N
XLogP3.27
TPSA187.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 3290841
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5254511
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
N-[(R)-furan-2-yl(phenyl)methyl]-3-nitrobenzamide
CID 8928120
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
N-[(S)-furan-2-yl(phenyl)methyl]-3-nitrobenzamide
CID 8928119
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide?
The IUPAC name of 3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide (CID 3606641) is 3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide?
The canonical SMILES for 3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide is O=C(NC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide?
The InChIKey is PJEGCFLASCHJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O8/c27-20(14-5-2-8-17(11-14)25(31)32)22-19(13-4-1-7-16(10-13)24(29)30)23-21(28)15-6-3-9-18(12-15)26(33)34/h1-12,19H,(H,22,27)(H,23,28).
What are the key properties of 3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide?
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide has a molecular weight of 465.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 3606641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).