benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate

C17H14BrNO5 — CID 18370756

IUPACbenzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate
SMILESO=C(CCc1ccc(Br)cc1[N+](=O)[O-])C(=O)OCc1ccccc1
InChIInChI=1S/C17H14BrNO5/c18-14-8-6-13(15(10-14)19(22)23)7-9-16(20)17(21)24-11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2
InChIKeyUURVCLFAOXLOJB-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.60
Rot. Bonds7

About benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate

benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate (PubChem CID 18370756) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate
PubChem CID18370756
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Namebenzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate
SMILESO=C(CCc1ccc(Br)cc1[N+](=O)[O-])C(=O)OCc1ccccc1
InChIInChI=1S/C17H14BrNO5/c18-14-8-6-13(15(10-14)19(22)23)7-9-16(20)17(21)24-11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2
InChIKeyUURVCLFAOXLOJB-UHFFFAOYSA-N
XLogP3.60
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
2-(4-bromo-2-nitro-6-phenylmethoxyphenyl)acetamide
CID 91054611
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
1-O-benzyl 2-O-nitro oxalate
CID 174376297
1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone
CID 114381617
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
CID 73432758
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate?
The IUPAC name of benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate (CID 18370756) is benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate.
What is the SMILES notation for benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate?
The canonical SMILES for benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate is O=C(CCc1ccc(Br)cc1[N+](=O)[O-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate?
The InChIKey is UURVCLFAOXLOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5/c18-14-8-6-13(15(10-14)19(22)23)7-9-16(20)17(21)24-11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2.
What are the key properties of benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate?
benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate has a molecular weight of 392.21 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate is sourced from PubChem (CID 18370756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).