methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate

C17H16BrN3O5 — CID 52687742

IUPACmethyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3O5/c1-26-17(23)14-10-13(21(24)25)6-7-15(14)19-9-8-16(22)20-12-4-2-11(18)3-5-12/h2-7,10,19H,8-9H2,1H3,(H,20,22)
InChIKeyYUHQBLYXJBMRKZ-UHFFFAOYSA-N
MW422.24 g/mol
LogP3.58
Rot. Bonds7

About methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate

methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate (PubChem CID 52687742) has the molecular formula C17H16BrN3O5 and a molecular weight of 422.24 g/mol. Its IUPAC name is methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate
PubChem CID52687742
Molecular FormulaC17H16BrN3O5
Molecular Weight422.24 g/mol
Exact Mass421.03
IUPAC Namemethyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3O5/c1-26-17(23)14-10-13(21(24)25)6-7-15(14)19-9-8-16(22)20-12-4-2-11(18)3-5-12/h2-7,10,19H,8-9H2,1H3,(H,20,22)
InChIKeyYUHQBLYXJBMRKZ-UHFFFAOYSA-N
XLogP3.58
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 53.58
H-Bond Donors ≤ 52
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

[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603827
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 25332983
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
CID 55773716
methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate
CID 36566494
methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate
CID 168653976
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide
CID 119052262
2-(4-bromoanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7535590
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate?
The IUPAC name of methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate (CID 52687742) is methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1NCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate?
The InChIKey is YUHQBLYXJBMRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O5/c1-26-17(23)14-10-13(21(24)25)6-7-15(14)19-9-8-16(22)20-12-4-2-11(18)3-5-12/h2-7,10,19H,8-9H2,1H3,(H,20,22).
What are the key properties of methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate?
methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate has a molecular weight of 422.24 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate is sourced from PubChem (CID 52687742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).