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

C10H12ClNO3 — CID 104835274

IUPAC1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
SMILESCC(C)COc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO3/c1-7(2)6-15-9-5-3-4-8(11)10(9)12(13)14/h3-5,7H,6H2,1-2H3
InChIKeyIWGRICQUMOBYMX-UHFFFAOYSA-N
MW229.66 g/mol
LogP3.28
Rot. Bonds4

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

1-chloro-3-(2-methylpropoxy)-2-nitrobenzene (PubChem CID 104835274) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 1-chloro-3-(2-methylpropoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
PubChem CID104835274
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
SMILESCC(C)COc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO3/c1-7(2)6-15-9-5-3-4-8(11)10(9)12(13)14/h3-5,7H,6H2,1-2H3
InChIKeyIWGRICQUMOBYMX-UHFFFAOYSA-N
XLogP3.28
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 53.28
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

3-(2-methylpropoxy)-2-nitroaniline
CID 80860372
1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 104835265
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
3-[(3-chloro-2-nitrophenoxy)methyl]pentan-3-amine
CID 113459400
1-[(2-bromophenyl)methoxy]-3-chloro-2-nitrobenzene
CID 104835460
1-chloro-2-nitro-3-(trichloromethoxy)benzene
CID 23344175
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
CID 113458813
1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate
CID 18413220
4-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458811

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methylpropoxy)-2-nitrobenzene?
The IUPAC name of 1-chloro-3-(2-methylpropoxy)-2-nitrobenzene (CID 104835274) is 1-chloro-3-(2-methylpropoxy)-2-nitrobenzene.
What is the SMILES notation for 1-chloro-3-(2-methylpropoxy)-2-nitrobenzene?
The canonical SMILES for 1-chloro-3-(2-methylpropoxy)-2-nitrobenzene is CC(C)COc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-(2-methylpropoxy)-2-nitrobenzene?
The InChIKey is IWGRICQUMOBYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-7(2)6-15-9-5-3-4-8(11)10(9)12(13)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-chloro-3-(2-methylpropoxy)-2-nitrobenzene?
1-chloro-3-(2-methylpropoxy)-2-nitrobenzene has a molecular weight of 229.66 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methylpropoxy)-2-nitrobenzene is sourced from PubChem (CID 104835274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).