2-chloro-3-methoxy-1-methyl-4-nitrobenzene

C8H8ClNO3 — CID 119002827

IUPAC2-chloro-3-methoxy-1-methyl-4-nitrobenzene
SMILESCOc1c([N+](=O)[O-])ccc(C)c1Cl
InChIInChI=1S/C8H8ClNO3/c1-5-3-4-6(10(11)12)8(13-2)7(5)9/h3-4H,1-2H3
InChIKeyVXNPBQPJTNASDO-UHFFFAOYSA-N
MW201.61 g/mol
LogP2.57
Rot. Bonds2

About 2-chloro-3-methoxy-1-methyl-4-nitrobenzene

2-chloro-3-methoxy-1-methyl-4-nitrobenzene (PubChem CID 119002827) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is 2-chloro-3-methoxy-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-3-methoxy-1-methyl-4-nitrobenzene
PubChem CID119002827
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name2-chloro-3-methoxy-1-methyl-4-nitrobenzene
SMILESCOc1c([N+](=O)[O-])ccc(C)c1Cl
InChIInChI=1S/C8H8ClNO3/c1-5-3-4-6(10(11)12)8(13-2)7(5)9/h3-4H,1-2H3
InChIKeyVXNPBQPJTNASDO-UHFFFAOYSA-N
XLogP2.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 52.57
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

2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
CID 134625946
2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184
1-methoxy-2-nitronaphthalene
CID 10899709
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
2-chloro-6-methoxy-3-nitrobenzenethiol
CID 170559954
(2-chloro-6-methyl-3-nitrophenyl)methanol
CID 130826389
1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene
CID 91550976
potassium 2-methoxy-3-nitrophenol
CID 67083613

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-1-methyl-4-nitrobenzene?
The IUPAC name of 2-chloro-3-methoxy-1-methyl-4-nitrobenzene (CID 119002827) is 2-chloro-3-methoxy-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-chloro-3-methoxy-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-chloro-3-methoxy-1-methyl-4-nitrobenzene is COc1c([N+](=O)[O-])ccc(C)c1Cl.
What is the InChIKey of 2-chloro-3-methoxy-1-methyl-4-nitrobenzene?
The InChIKey is VXNPBQPJTNASDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c1-5-3-4-6(10(11)12)8(13-2)7(5)9/h3-4H,1-2H3.
What are the key properties of 2-chloro-3-methoxy-1-methyl-4-nitrobenzene?
2-chloro-3-methoxy-1-methyl-4-nitrobenzene has a molecular weight of 201.61 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-1-methyl-4-nitrobenzene is sourced from PubChem (CID 119002827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).