(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol

C15H14BrNO4 — CID 70144618

IUPAC(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESO=[N+]([O-])c1cc([C@@H](Br)CO)ccc1OCc1ccccc1
InChIInChI=1S/C15H14BrNO4/c16-13(9-18)12-6-7-15(14(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8,13,18H,9-10H2/t13-/m0/s1
InChIKeyQZPKVZAGUDMHOA-ZDUSSCGKSA-N
MW352.18 g/mol
LogP3.60
Rot. Bonds6

About (2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol

(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol (PubChem CID 70144618) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is (2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
PubChem CID70144618
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESO=[N+]([O-])c1cc([C@@H](Br)CO)ccc1OCc1ccccc1
InChIInChI=1S/C15H14BrNO4/c16-13(9-18)12-6-7-15(14(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8,13,18H,9-10H2/t13-/m0/s1
InChIKeyQZPKVZAGUDMHOA-ZDUSSCGKSA-N
XLogP3.60
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70142917
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
CID 157392009
[4-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of (2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol (CID 70144618) is (2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for (2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for (2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol is O=[N+]([O-])c1cc([C@@H](Br)CO)ccc1OCc1ccccc1.
What is the InChIKey of (2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The InChIKey is QZPKVZAGUDMHOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14BrNO4/c16-13(9-18)12-6-7-15(14(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8,13,18H,9-10H2/t13-/m0/s1.
What are the key properties of (2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol?
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol has a molecular weight of 352.18 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 70144618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).