N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide

C21H15BrN4O6 — CID 3290841

IUPACN-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
SMILESO=C(NC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15BrN4O6/c22-16-9-7-13(8-10-16)19(23-20(27)14-3-1-5-17(11-14)25(29)30)24-21(28)15-4-2-6-18(12-15)26(31)32/h1-12,19H,(H,23,27)(H,24,28)
InChIKeyNSEXOJQXXXEVED-UHFFFAOYSA-N
MW499.28 g/mol
LogP4.12
Rot. Bonds7

About N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide

N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide (PubChem CID 3290841) has the molecular formula C21H15BrN4O6 and a molecular weight of 499.28 g/mol. Its IUPAC name is N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
PubChem CID3290841
Molecular FormulaC21H15BrN4O6
Molecular Weight499.28 g/mol
Exact Mass498.02
IUPAC NameN-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
SMILESO=C(NC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15BrN4O6/c22-16-9-7-13(8-10-16)19(23-20(27)14-3-1-5-17(11-14)25(29)30)24-21(28)15-4-2-6-18(12-15)26(31)32/h1-12,19H,(H,23,27)(H,24,28)
InChIKeyNSEXOJQXXXEVED-UHFFFAOYSA-N
XLogP4.12
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.28
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[1-[1-(4-bromophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112761873
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5254511
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The IUPAC name of N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide (CID 3290841) is N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide is O=C(NC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The InChIKey is NSEXOJQXXXEVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O6/c22-16-9-7-13(8-10-16)19(23-20(27)14-3-1-5-17(11-14)25(29)30)24-21(28)15-4-2-6-18(12-15)26(31)32/h1-12,19H,(H,23,27)(H,24,28).
What are the key properties of N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide has a molecular weight of 499.28 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 3290841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).