1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene

C17H18BrNO4 — CID 25138693

IUPAC1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene
SMILESCOCOCc1ccccc1C(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4/c1-22-12-23-11-14-4-2-3-5-16(14)17(10-19(20)21)13-6-8-15(18)9-7-13/h2-9,17H,10-12H2,1H3
InChIKeyVFXHRTQTIJNAAE-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.98
Rot. Bonds8

About 1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene

1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene (PubChem CID 25138693) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene
PubChem CID25138693
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene
SMILESCOCOCc1ccccc1C(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4/c1-22-12-23-11-14-4-2-3-5-16(14)17(10-19(20)21)13-6-8-15(18)9-7-13/h2-9,17H,10-12H2,1H3
InChIKeyVFXHRTQTIJNAAE-UHFFFAOYSA-N
XLogP3.98
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene
CID 10064288
[2-[(1R)-2-nitro-1-phenylethyl]phenyl]methanol
CID 71367990
2-[(1S)-2-nitro-1-phenylethyl]phenol
CID 132503470
(2-nitro-1-phenylethyl)benzene
CID 11521460
[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate
CID 53468118
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole
CID 177221817
1-fluoro-2-(methoxymethoxymethyl)benzene
CID 10920940
1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole
CID 135011392
3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene
CID 67063830
4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one
CID 4232708
N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
CID 102291890

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene?
The IUPAC name of 1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene (CID 25138693) is 1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene?
The canonical SMILES for 1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene is COCOCc1ccccc1C(C[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene?
The InChIKey is VFXHRTQTIJNAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-22-12-23-11-14-4-2-3-5-16(14)17(10-19(20)21)13-6-8-15(18)9-7-13/h2-9,17H,10-12H2,1H3.
What are the key properties of 1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene?
1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene has a molecular weight of 380.24 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene is sourced from PubChem (CID 25138693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).