N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide

C27H19BrN4O6 — CID 162664625

IUPACN-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccc(Br)cc1)N(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C27H19BrN4O6/c28-19-12-10-18(11-13-19)25(26(33)29-20-14-16-22(17-15-20)31(35)36)30(21-6-2-1-3-7-21)27(34)23-8-4-5-9-24(23)32(37)38/h1-17,25H,(H,29,33)
InChIKeyHFOXNZKEYUQICY-UHFFFAOYSA-N
MW575.38 g/mol
LogP6.29
Rot. Bonds8

About N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide

N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide (PubChem CID 162664625) has the molecular formula C27H19BrN4O6 and a molecular weight of 575.38 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide
PubChem CID162664625
Molecular FormulaC27H19BrN4O6
Molecular Weight575.38 g/mol
Exact Mass574.05
IUPAC NameN-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccc(Br)cc1)N(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C27H19BrN4O6/c28-19-12-10-18(11-13-19)25(26(33)29-20-14-16-22(17-15-20)31(35)36)30(21-6-2-1-3-7-21)27(34)23-8-4-5-9-24(23)32(37)38/h1-17,25H,(H,29,33)
InChIKeyHFOXNZKEYUQICY-UHFFFAOYSA-N
XLogP6.29
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.38
LogP ≤ 56.29
H-Bond Donors ≤ 51
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,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
(2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide
CID 15533396
2,3-dibromo-N-(4-nitrophenyl)-3-phenylpropanamide
CID 19167834
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21170234
N-(1-cyclopropylethyl)-2-nitro-N-phenylbenzamide
CID 4522146
N-benzyl-N-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]benzamide
CID 41190592
1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea
CID 3126800
2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422
N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936424
4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700604
3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 50740445
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905470

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide?
The IUPAC name of N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide (CID 162664625) is N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccc(Br)cc1)N(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide?
The InChIKey is HFOXNZKEYUQICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN4O6/c28-19-12-10-18(11-13-19)25(26(33)29-20-14-16-22(17-15-20)31(35)36)30(21-6-2-1-3-7-21)27(34)23-8-4-5-9-24(23)32(37)38/h1-17,25H,(H,29,33).
What are the key properties of N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide?
N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide has a molecular weight of 575.38 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide is sourced from PubChem (CID 162664625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).