1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene

C15H14ClNO3 — CID 43350457

IUPAC1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
SMILESCCc1cccc(OCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14ClNO3/c1-2-11-4-3-5-13(8-11)20-10-12-6-7-14(16)15(9-12)17(18)19/h3-9H,2,10H2,1H3
InChIKeyQWYCVGXREMBTPJ-UHFFFAOYSA-N
MW291.73 g/mol
LogP4.39
Rot. Bonds5

About 1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene

1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene (PubChem CID 43350457) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
PubChem CID43350457
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
SMILESCCc1cccc(OCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14ClNO3/c1-2-11-4-3-5-13(8-11)20-10-12-6-7-14(16)15(9-12)17(18)19/h3-9H,2,10H2,1H3
InChIKeyQWYCVGXREMBTPJ-UHFFFAOYSA-N
XLogP4.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
2-[(4-chloro-3-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 43350369
1-chloro-4-[(3-ethylphenoxy)methyl]-2-fluorobenzene
CID 107888345
4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107169108
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
CID 63486020
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
CID 43350358
5-[(4-chloro-3-nitrophenyl)methoxy]-2,3-dihydro-1H-indene
CID 43350469
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179
1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene?
The IUPAC name of 1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene (CID 43350457) is 1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene.
What is the SMILES notation for 1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene?
The canonical SMILES for 1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene is CCc1cccc(OCc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene?
The InChIKey is QWYCVGXREMBTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-2-11-4-3-5-13(8-11)20-10-12-6-7-14(16)15(9-12)17(18)19/h3-9H,2,10H2,1H3.
What are the key properties of 1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene?
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene has a molecular weight of 291.73 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene is sourced from PubChem (CID 43350457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).