5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile

C13H15BrN2O4 — CID 104890743

IUPAC5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
SMILESC[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCCCCC#N
InChIInChI=1S/C13H15BrN2O4/c1-9(17)11-7-10(14)8-12(16(18)19)13(11)20-6-4-2-3-5-15/h7-9,17H,2-4,6H2,1H3/t9-/m1/s1
InChIKeyACBGQBRIMMSRDE-SECBINFHSA-N
MW343.18 g/mol
LogP3.48
Rot. Bonds7

About 5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile

5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile (PubChem CID 104890743) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
PubChem CID104890743
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
SMILESC[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCCCCC#N
InChIInChI=1S/C13H15BrN2O4/c1-9(17)11-7-10(14)8-12(16(18)19)13(11)20-6-4-2-3-5-15/h7-9,17H,2-4,6H2,1H3/t9-/m1/s1
InChIKeyACBGQBRIMMSRDE-SECBINFHSA-N
XLogP3.48
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
(1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol
CID 107007531
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
(1R)-1-[5-bromo-3-nitro-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 104890700
1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
CID 103034221
1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114494511
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile?
The IUPAC name of 5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile (CID 104890743) is 5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile?
The canonical SMILES for 5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile is C[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCCCCC#N.
What is the InChIKey of 5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile?
The InChIKey is ACBGQBRIMMSRDE-SECBINFHSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-9(17)11-7-10(14)8-12(16(18)19)13(11)20-6-4-2-3-5-15/h7-9,17H,2-4,6H2,1H3/t9-/m1/s1.
What are the key properties of 5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile?
5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile has a molecular weight of 343.18 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile is sourced from PubChem (CID 104890743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).