1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene

C13H18ClNO4 — CID 83007945

IUPAC1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene
SMILESCCC(c1cc(OC)c(OC)cc1[N+](=O)[O-])C(C)Cl
InChIInChI=1S/C13H18ClNO4/c1-5-9(8(2)14)10-6-12(18-3)13(19-4)7-11(10)15(16)17/h6-9H,5H2,1-4H3
InChIKeyLCMZUWFHAFRDOI-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.73
Rot. Bonds6

About 1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene

1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene (PubChem CID 83007945) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene
PubChem CID83007945
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene
SMILESCCC(c1cc(OC)c(OC)cc1[N+](=O)[O-])C(C)Cl
InChIInChI=1S/C13H18ClNO4/c1-5-9(8(2)14)10-6-12(18-3)13(19-4)7-11(10)15(16)17/h6-9H,5H2,1-4H3
InChIKeyLCMZUWFHAFRDOI-UHFFFAOYSA-N
XLogP3.73
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63599420
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
CID 63202680
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
CID 83012552
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
CID 121223924

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene?
The IUPAC name of 1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene (CID 83007945) is 1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene?
The canonical SMILES for 1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene is CCC(c1cc(OC)c(OC)cc1[N+](=O)[O-])C(C)Cl.
What is the InChIKey of 1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene?
The InChIKey is LCMZUWFHAFRDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-5-9(8(2)14)10-6-12(18-3)13(19-4)7-11(10)15(16)17/h6-9H,5H2,1-4H3.
What are the key properties of 1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene?
1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene has a molecular weight of 287.74 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene is sourced from PubChem (CID 83007945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).