4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene

C10H10ClNO3 — CID 46850457

IUPAC4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
SMILESC=C(C)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO3/c1-7(2)6-15-10-4-3-8(11)5-9(10)12(13)14/h3-5H,1,6H2,2H3
InChIKeyDHCBJERZADETIL-UHFFFAOYSA-N
MW227.65 g/mol
LogP3.20
Rot. Bonds4

About 4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene

4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene (PubChem CID 46850457) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
PubChem CID46850457
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
SMILESC=C(C)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO3/c1-7(2)6-15-10-4-3-8(11)5-9(10)12(13)14/h3-5H,1,6H2,2H3
InChIKeyDHCBJERZADETIL-UHFFFAOYSA-N
XLogP3.20
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-(4-chloro-2-nitrophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78764848
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
1-(4-bromophenyl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 7991185
2-(4-chloro-2-nitrophenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7991036
N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
4-chloro-2-methoxy-1-(2-methylprop-2-enoxy)benzene
CID 68967130
2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide
CID 38930573

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene?
The IUPAC name of 4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene (CID 46850457) is 4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene.
What is the SMILES notation for 4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene?
The canonical SMILES for 4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene is C=C(C)COc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene?
The InChIKey is DHCBJERZADETIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-7(2)6-15-10-4-3-8(11)5-9(10)12(13)14/h3-5H,1,6H2,2H3.
What are the key properties of 4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene?
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene has a molecular weight of 227.65 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene is sourced from PubChem (CID 46850457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).