3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid

C20H21BrN2O5 — CID 70139882

IUPAC3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid
SMILESCCCC(=O)N(Cc1ccccc1Br)c1cc(C(=O)O)ccc1CC[N+](=O)[O-]
InChIInChI=1S/C20H21BrN2O5/c1-2-5-19(24)22(13-16-6-3-4-7-17(16)21)18-12-15(20(25)26)9-8-14(18)10-11-23(27)28/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,25,26)
InChIKeyBNSUTLRXWBGUGH-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.30
Rot. Bonds9

About 3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid

3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid (PubChem CID 70139882) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid
PubChem CID70139882
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid
SMILESCCCC(=O)N(Cc1ccccc1Br)c1cc(C(=O)O)ccc1CC[N+](=O)[O-]
InChIInChI=1S/C20H21BrN2O5/c1-2-5-19(24)22(13-16-6-3-4-7-17(16)21)18-12-15(20(25)26)9-8-14(18)10-11-23(27)28/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,25,26)
InChIKeyBNSUTLRXWBGUGH-UHFFFAOYSA-N
XLogP4.30
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid
CID 70139370
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
4-hydroxy-3-(2-nitroethyl)benzoic acid
CID 174575556
4-amino-3-(2-nitroethyl)benzoic acid
CID 67243487
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
3-(2-nitroethyl)benzoic acid
CID 55250732
5-[[(2-bromophenyl)methyl-methylamino]methyl]furan-3-carboxylic acid
CID 55053760
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
3-nitro-4-pentylbenzoic acid
CID 70306199
3-bromo-4-octylbenzoic acid
CID 23333446

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid?
The IUPAC name of 3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid (CID 70139882) is 3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid.
What is the SMILES notation for 3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid?
The canonical SMILES for 3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid is CCCC(=O)N(Cc1ccccc1Br)c1cc(C(=O)O)ccc1CC[N+](=O)[O-].
What is the InChIKey of 3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid?
The InChIKey is BNSUTLRXWBGUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-2-5-19(24)22(13-16-6-3-4-7-17(16)21)18-12-15(20(25)26)9-8-14(18)10-11-23(27)28/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,25,26).
What are the key properties of 3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid?
3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid has a molecular weight of 449.30 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid is sourced from PubChem (CID 70139882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).