2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide

C12H15BrN2O5 — CID 104890616

IUPAC2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
SMILESC[C@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N(C)C
InChIInChI=1S/C12H15BrN2O5/c1-7(16)9-4-8(13)5-10(15(18)19)12(9)20-6-11(17)14(2)3/h4-5,7,16H,6H2,1-3H3/t7-/m0/s1
InChIKeyFPAHWIIUIDFJJH-ZETCQYMHSA-N
MW347.17 g/mol
LogP1.88
Rot. Bonds5

About 2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide

2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide (PubChem CID 104890616) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
PubChem CID104890616
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
SMILESC[C@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N(C)C
InChIInChI=1S/C12H15BrN2O5/c1-7(16)9-4-8(13)5-10(15(18)19)12(9)20-6-11(17)14(2)3/h4-5,7,16H,6H2,1-3H3/t7-/m0/s1
InChIKeyFPAHWIIUIDFJJH-ZETCQYMHSA-N
XLogP1.88
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
CID 116542084
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
CID 106705191

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide (CID 104890616) is 2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide is C[C@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N(C)C.
What is the InChIKey of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide?
The InChIKey is FPAHWIIUIDFJJH-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-7(16)9-4-8(13)5-10(15(18)19)12(9)20-6-11(17)14(2)3/h4-5,7,16H,6H2,1-3H3/t7-/m0/s1.
What are the key properties of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide?
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide has a molecular weight of 347.17 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 104890616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).