1-(2-chloro-3-methoxypropyl)-2-nitrobenzene

C10H12ClNO3 — CID 63205567

IUPAC1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
SMILESCOCC(Cl)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO3/c1-15-7-9(11)6-8-4-2-3-5-10(8)12(13)14/h2-5,9H,6-7H2,1H3
InChIKeyCEMNPHCIEROWOZ-UHFFFAOYSA-N
MW229.66 g/mol
LogP2.39
Rot. Bonds5

About 1-(2-chloro-3-methoxypropyl)-2-nitrobenzene

1-(2-chloro-3-methoxypropyl)-2-nitrobenzene (PubChem CID 63205567) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 1-(2-chloro-3-methoxypropyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
PubChem CID63205567
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
SMILESCOCC(Cl)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO3/c1-15-7-9(11)6-8-4-2-3-5-10(8)12(13)14/h2-5,9H,6-7H2,1H3
InChIKeyCEMNPHCIEROWOZ-UHFFFAOYSA-N
XLogP2.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
1-(4-bromo-5-methoxypentyl)-2-nitrobenzene
CID 63063168
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene
CID 103166478
[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane
CID 114458957
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
CID 115501754
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene
CID 63519722

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methoxypropyl)-2-nitrobenzene?
The IUPAC name of 1-(2-chloro-3-methoxypropyl)-2-nitrobenzene (CID 63205567) is 1-(2-chloro-3-methoxypropyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-3-methoxypropyl)-2-nitrobenzene?
The canonical SMILES for 1-(2-chloro-3-methoxypropyl)-2-nitrobenzene is COCC(Cl)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-3-methoxypropyl)-2-nitrobenzene?
The InChIKey is CEMNPHCIEROWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-15-7-9(11)6-8-4-2-3-5-10(8)12(13)14/h2-5,9H,6-7H2,1H3.
What are the key properties of 1-(2-chloro-3-methoxypropyl)-2-nitrobenzene?
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene has a molecular weight of 229.66 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methoxypropyl)-2-nitrobenzene is sourced from PubChem (CID 63205567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).