4-(chloromethyl)-2-ethoxy-1-nitrobenzene

C9H10ClNO3 — CID 62115035

IUPAC4-(chloromethyl)-2-ethoxy-1-nitrobenzene
SMILESCCOc1cc(CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO3/c1-2-14-9-5-7(6-10)3-4-8(9)11(12)13/h3-5H,2,6H2,1H3
InChIKeyQRYUROFBJONFBR-UHFFFAOYSA-N
MW215.64 g/mol
LogP2.73
Rot. Bonds4

About 4-(chloromethyl)-2-ethoxy-1-nitrobenzene

4-(chloromethyl)-2-ethoxy-1-nitrobenzene (PubChem CID 62115035) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 4-(chloromethyl)-2-ethoxy-1-nitrobenzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-ethoxy-1-nitrobenzene
PubChem CID62115035
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name4-(chloromethyl)-2-ethoxy-1-nitrobenzene
SMILESCCOc1cc(CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO3/c1-2-14-9-5-7(6-10)3-4-8(9)11(12)13/h3-5H,2,6H2,1H3
InChIKeyQRYUROFBJONFBR-UHFFFAOYSA-N
XLogP2.73
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-ethoxy-1-nitrobenzene?
The IUPAC name of 4-(chloromethyl)-2-ethoxy-1-nitrobenzene (CID 62115035) is 4-(chloromethyl)-2-ethoxy-1-nitrobenzene.
What is the SMILES notation for 4-(chloromethyl)-2-ethoxy-1-nitrobenzene?
The canonical SMILES for 4-(chloromethyl)-2-ethoxy-1-nitrobenzene is CCOc1cc(CCl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-2-ethoxy-1-nitrobenzene?
The InChIKey is QRYUROFBJONFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-2-14-9-5-7(6-10)3-4-8(9)11(12)13/h3-5H,2,6H2,1H3.
What are the key properties of 4-(chloromethyl)-2-ethoxy-1-nitrobenzene?
4-(chloromethyl)-2-ethoxy-1-nitrobenzene has a molecular weight of 215.64 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-ethoxy-1-nitrobenzene is sourced from PubChem (CID 62115035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).