4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene

C12H16ClNO4 — CID 106459961

IUPAC4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
SMILESCC(C)COCCOc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO4/c1-9(2)8-17-5-6-18-12-7-10(13)3-4-11(12)14(15)16/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyOKKJTHHKQKLTBL-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.30
Rot. Bonds7

About 4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene

4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene (PubChem CID 106459961) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene.

Molecular Properties

Compound Name4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
PubChem CID106459961
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
SMILESCC(C)COCCOc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO4/c1-9(2)8-17-5-6-18-12-7-10(13)3-4-11(12)14(15)16/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyOKKJTHHKQKLTBL-UHFFFAOYSA-N
XLogP3.30
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
CID 106450084
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
CID 105344440
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 55057809
1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
CID 82891988
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
CID 60667505
2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62306389

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene?
The IUPAC name of 4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene (CID 106459961) is 4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene.
What is the SMILES notation for 4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene?
The canonical SMILES for 4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene is CC(C)COCCOc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene?
The InChIKey is OKKJTHHKQKLTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-9(2)8-17-5-6-18-12-7-10(13)3-4-11(12)14(15)16/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene?
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene has a molecular weight of 273.72 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene is sourced from PubChem (CID 106459961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).