1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene

C13H17NO5 — CID 177362906

IUPAC1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene
SMILESCOC1(OC)CC(COc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17NO5/c1-17-13(18-2)7-10(8-13)9-19-12-5-3-11(4-6-12)14(15)16/h3-6,10H,7-9H2,1-2H3
InChIKeySMODFPQEJSPNPI-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.37
Rot. Bonds6

About 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene

1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene (PubChem CID 177362906) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene
PubChem CID177362906
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene
SMILESCOC1(OC)CC(COc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17NO5/c1-17-13(18-2)7-10(8-13)9-19-12-5-3-11(4-6-12)14(15)16/h3-6,10H,7-9H2,1-2H3
InChIKeySMODFPQEJSPNPI-UHFFFAOYSA-N
XLogP2.37
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene?
The IUPAC name of 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene (CID 177362906) is 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene.
What is the SMILES notation for 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene?
The canonical SMILES for 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene is COC1(OC)CC(COc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene?
The InChIKey is SMODFPQEJSPNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-17-13(18-2)7-10(8-13)9-19-12-5-3-11(4-6-12)14(15)16/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene?
1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene has a molecular weight of 267.28 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene is sourced from PubChem (CID 177362906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).