(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol

C12H16BrNO5 — CID 104890567

IUPAC(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
SMILESCOCCCOc1c([C@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO5/c1-8(15)10-6-9(13)7-11(14(16)17)12(10)19-5-3-4-18-2/h6-8,15H,3-5H2,1-2H3/t8-/m0/s1
InChIKeySLDAPSUPSMBXNM-QMMMGPOBSA-N
MW334.17 g/mol
LogP2.83
Rot. Bonds7

About (1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol

(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol (PubChem CID 104890567) has the molecular formula C12H16BrNO5 and a molecular weight of 334.17 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
PubChem CID104890567
Molecular FormulaC12H16BrNO5
Molecular Weight334.17 g/mol
Exact Mass333.02
IUPAC Name(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
SMILESCOCCCOc1c([C@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO5/c1-8(15)10-6-9(13)7-11(14(16)17)12(10)19-5-3-4-18-2/h6-8,15H,3-5H2,1-2H3/t8-/m0/s1
InChIKeySLDAPSUPSMBXNM-QMMMGPOBSA-N
XLogP2.83
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.83
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
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
CID 104890743
1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
CID 103034221
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
(1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol
CID 107007531
(1R)-1-[5-bromo-3-nitro-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 104890700
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol (CID 104890567) is (1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol is COCCCOc1c([C@H](C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol?
The InChIKey is SLDAPSUPSMBXNM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrNO5/c1-8(15)10-6-9(13)7-11(14(16)17)12(10)19-5-3-4-18-2/h6-8,15H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol?
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol has a molecular weight of 334.17 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 104890567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).