1-chloro-4-methoxy-2-methyl-5-nitrobenzene

C8H8ClNO3 — CID 15864566

IUPAC1-chloro-4-methoxy-2-methyl-5-nitrobenzene
SMILESCOc1cc(C)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO3/c1-5-3-8(13-2)7(10(11)12)4-6(5)9/h3-4H,1-2H3
InChIKeyNYKGERLHQSWZHA-UHFFFAOYSA-N
MW201.61 g/mol
LogP2.57
Rot. Bonds2

About 1-chloro-4-methoxy-2-methyl-5-nitrobenzene

1-chloro-4-methoxy-2-methyl-5-nitrobenzene (PubChem CID 15864566) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is 1-chloro-4-methoxy-2-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-methoxy-2-methyl-5-nitrobenzene
PubChem CID15864566
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name1-chloro-4-methoxy-2-methyl-5-nitrobenzene
SMILESCOc1cc(C)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO3/c1-5-3-8(13-2)7(10(11)12)4-6(5)9/h3-4H,1-2H3
InChIKeyNYKGERLHQSWZHA-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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxy-2-methyl-5-nitrobenzene?
The IUPAC name of 1-chloro-4-methoxy-2-methyl-5-nitrobenzene (CID 15864566) is 1-chloro-4-methoxy-2-methyl-5-nitrobenzene.
What is the SMILES notation for 1-chloro-4-methoxy-2-methyl-5-nitrobenzene?
The canonical SMILES for 1-chloro-4-methoxy-2-methyl-5-nitrobenzene is COc1cc(C)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-methoxy-2-methyl-5-nitrobenzene?
The InChIKey is NYKGERLHQSWZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c1-5-3-8(13-2)7(10(11)12)4-6(5)9/h3-4H,1-2H3.
What are the key properties of 1-chloro-4-methoxy-2-methyl-5-nitrobenzene?
1-chloro-4-methoxy-2-methyl-5-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 1-chloro-4-methoxy-2-methyl-5-nitrobenzene is sourced from PubChem (CID 15864566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).