1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol

C15H14ClNO4 — CID 63745649

IUPAC1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol
SMILESCC(O)c1cccc(OCc2c(Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14ClNO4/c1-10(18)11-4-2-5-12(8-11)21-9-13-14(16)6-3-7-15(13)17(19)20/h2-8,10,18H,9H2,1H3
InChIKeyPUISMFMPMMYRQC-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.88
Rot. Bonds5

About 1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol

1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol (PubChem CID 63745649) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol
PubChem CID63745649
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol
SMILESCC(O)c1cccc(OCc2c(Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14ClNO4/c1-10(18)11-4-2-5-12(8-11)21-9-13-14(16)6-3-7-15(13)17(19)20/h2-8,10,18H,9H2,1H3
InChIKeyPUISMFMPMMYRQC-UHFFFAOYSA-N
XLogP3.88
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-chloro-3-nitro-2-(phenoxymethyl)benzene
CID 64765077
1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine
CID 63746767
(1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol
CID 78934285
3-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 60722583
(1R)-1-[3-[(2,3-dichlorophenyl)methoxy]phenyl]ethanol
CID 107094586
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
CID 83232062
1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethanol
CID 43503639
(1S)-1-[3-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 63367375
(1R)-1-[3-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 78937008
1-[4-(2-chloro-6-nitrophenoxy)phenyl]ethanol
CID 107717274
1-[5-[(2-chloro-6-nitrophenyl)methoxy]-2-pyridinyl]-N-methylmethanamine
CID 79781811
N-methyl-1-[3-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 60881202

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol?
The IUPAC name of 1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol (CID 63745649) is 1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol.
What is the SMILES notation for 1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol?
The canonical SMILES for 1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol is CC(O)c1cccc(OCc2c(Cl)cccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol?
The InChIKey is PUISMFMPMMYRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-10(18)11-4-2-5-12(8-11)21-9-13-14(16)6-3-7-15(13)17(19)20/h2-8,10,18H,9H2,1H3.
What are the key properties of 1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol?
1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol has a molecular weight of 307.73 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol is sourced from PubChem (CID 63745649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).