N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide

C16H12BrN3O5 — CID 71396931

IUPACN-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide
SMILESNC(=O)N(C(=O)CBr)c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C16H12BrN3O5/c17-9-14(21)19(16(18)23)13-7-6-11(20(24)25)8-12(13)15(22)10-4-2-1-3-5-10/h1-8H,9H2,(H2,18,23)
InChIKeyNDSYRBRSGFRCNF-UHFFFAOYSA-N
MW406.19 g/mol
LogP2.63
Rot. Bonds5

About N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide

N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide (PubChem CID 71396931) has the molecular formula C16H12BrN3O5 and a molecular weight of 406.19 g/mol. Its IUPAC name is N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide
PubChem CID71396931
Molecular FormulaC16H12BrN3O5
Molecular Weight406.19 g/mol
Exact Mass405.00
IUPAC NameN-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide
SMILESNC(=O)N(C(=O)CBr)c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C16H12BrN3O5/c17-9-14(21)19(16(18)23)13-7-6-11(20(24)25)8-12(13)15(22)10-4-2-1-3-5-10/h1-8H,9H2,(H2,18,23)
InChIKeyNDSYRBRSGFRCNF-UHFFFAOYSA-N
XLogP2.63
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2-benzoyl-4-nitrophenyl)-N-bromoacetamide
CID 154294661
2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide
CID 21153636
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
N-(2-benzoyl-4-nitrophenyl)-N-cyclopropyl-2-morpholin-4-ylacetamide
CID 3062049
methyl 2-(2-benzoyl-4-nitrophenyl)acetate
CID 58437932
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
(2-amino-5-nitrophenyl)-(3-chlorophenyl)methanone
CID 5231026
bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid
CID 174955063
ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate
CID 154127296
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264
[2-(furan-2-yl)-5-nitrophenyl]-phenylmethanone
CID 168528552

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide?
The IUPAC name of N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide (CID 71396931) is N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide.
What is the SMILES notation for N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide?
The canonical SMILES for N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide is NC(=O)N(C(=O)CBr)c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide?
The InChIKey is NDSYRBRSGFRCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O5/c17-9-14(21)19(16(18)23)13-7-6-11(20(24)25)8-12(13)15(22)10-4-2-1-3-5-10/h1-8H,9H2,(H2,18,23).
What are the key properties of N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide?
N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide has a molecular weight of 406.19 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide is sourced from PubChem (CID 71396931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).