2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile

C13H14N2O5 — CID 18470632

IUPAC2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile
SMILESCOc1cc([N+](=O)[O-])c(C#N)c(OC2CCC2)c1OC
InChIInChI=1S/C13H14N2O5/c1-18-11-6-10(15(16)17)9(7-14)12(13(11)19-2)20-8-4-3-5-8/h6,8H,3-5H2,1-2H3
InChIKeyNTQNISOCBRUMNI-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.41
Rot. Bonds5

About 2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile

2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile (PubChem CID 18470632) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile
PubChem CID18470632
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile
SMILESCOc1cc([N+](=O)[O-])c(C#N)c(OC2CCC2)c1OC
InChIInChI=1S/C13H14N2O5/c1-18-11-6-10(15(16)17)9(7-14)12(13(11)19-2)20-8-4-3-5-8/h6,8H,3-5H2,1-2H3
InChIKeyNTQNISOCBRUMNI-UHFFFAOYSA-N
XLogP2.41
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile
CID 18470654
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696
4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
2-methoxy-6-methyl-4-nitrobenzonitrile
CID 171031476
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
4-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile?
The IUPAC name of 2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile (CID 18470632) is 2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile.
What is the SMILES notation for 2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile?
The canonical SMILES for 2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile is COc1cc([N+](=O)[O-])c(C#N)c(OC2CCC2)c1OC.
What is the InChIKey of 2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile?
The InChIKey is NTQNISOCBRUMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-18-11-6-10(15(16)17)9(7-14)12(13(11)19-2)20-8-4-3-5-8/h6,8H,3-5H2,1-2H3.
What are the key properties of 2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile?
2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile has a molecular weight of 278.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile is sourced from PubChem (CID 18470632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).