2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene

C10H12ClNO4 — CID 13300180

IUPAC2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1OCCCCl
InChIInChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3
InChIKeyJHFBALWBVABSLF-UHFFFAOYSA-N
MW245.66 g/mol
LogP2.61
Rot. Bonds6

About 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene

2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene (PubChem CID 13300180) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene
PubChem CID13300180
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1OCCCCl
InChIInChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3
InChIKeyJHFBALWBVABSLF-UHFFFAOYSA-N
XLogP2.61
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene?
The IUPAC name of 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene (CID 13300180) is 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene.
What is the SMILES notation for 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene?
The canonical SMILES for 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene is COc1ccc([N+](=O)[O-])cc1OCCCCl.
What is the InChIKey of 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene?
The InChIKey is JHFBALWBVABSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene?
2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene has a molecular weight of 245.66 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene is sourced from PubChem (CID 13300180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).