N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide

C16H14BrN3O5 — CID 7941785

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(=O)Nc2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrN3O5/c1-25-14-7-6-10(8-13(14)20(23)24)16(22)18-9-15(21)19-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,18,22)(H,19,21)
InChIKeyGAODNGQXUJPSRG-UHFFFAOYSA-N
MW408.21 g/mol
LogP2.73
Rot. Bonds6

About N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide

N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 7941785) has the molecular formula C16H14BrN3O5 and a molecular weight of 408.21 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
PubChem CID7941785
Molecular FormulaC16H14BrN3O5
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(=O)Nc2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrN3O5/c1-25-14-7-6-10(8-13(14)20(23)24)16(22)18-9-15(21)19-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,18,22)(H,19,21)
InChIKeyGAODNGQXUJPSRG-UHFFFAOYSA-N
XLogP2.73
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 27762262
N-[2-(2-bromoanilino)-2-oxoethyl]-3-methoxy-4-methylbenzamide
CID 9089623
N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 26637653
4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 24636983
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
N-[2-(2-hydroxyanilino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 46665369
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
N-[2-(2-bromoanilino)-2-oxoethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 24681669
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
3-bromo-4-methoxy-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]benzamide
CID 24673626

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide (CID 7941785) is N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCC(=O)Nc2ccccc2Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is GAODNGQXUJPSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5/c1-25-14-7-6-10(8-13(14)20(23)24)16(22)18-9-15(21)19-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,18,22)(H,19,21).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 408.21 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 7941785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).