2-chloro-1-methoxy-4-nitrobenzene

C7H6ClNO3 — CID 21027

IUPAC2-chloro-1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C7H6ClNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKeyDLJPNXLHWMRQIQ-UHFFFAOYSA-N
MW187.58 g/mol
LogP2.26
Rot. Bonds2

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

2-chloro-1-methoxy-4-nitrobenzene (PubChem CID 21027) has the molecular formula C7H6ClNO3 and a molecular weight of 187.58 g/mol. Its IUPAC name is 2-chloro-1-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-methoxy-4-nitrobenzene
PubChem CID21027
Molecular FormulaC7H6ClNO3
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Name2-chloro-1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C7H6ClNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKeyDLJPNXLHWMRQIQ-UHFFFAOYSA-N
XLogP2.26
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.58
LogP ≤ 52.26
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

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Dicapthon
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4-Nitroanisole
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3-Chloro-4-methoxyaniline
CID 21441
1-Chloro-4-(4-nitrophenoxy)benzene
CID 15786
4-Chloro-2-nitroanisole
CID 66631
1,3-Dichloro-2-methoxy-5-nitrobenzene
CID 309716
2-Chloro-5-nitroanisole
CID 70519
1,3-Dichloro-2-(4-nitrophenoxy)benzene
CID 96106
1-Chloro-2-(4-nitrophenoxy)benzene
CID 16408

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-4-nitrobenzene?
The IUPAC name of 2-chloro-1-methoxy-4-nitrobenzene (CID 21027) is 2-chloro-1-methoxy-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-methoxy-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-methoxy-4-nitrobenzene is COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-1-methoxy-4-nitrobenzene?
The InChIKey is DLJPNXLHWMRQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3.
What are the key properties of 2-chloro-1-methoxy-4-nitrobenzene?
2-chloro-1-methoxy-4-nitrobenzene has a molecular weight of 187.58 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-4-nitrobenzene is sourced from PubChem (CID 21027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).