5-(2-butoxyethoxy)-2-nitrobenzonitrile

C13H16N2O4 — CID 115501458

IUPAC5-(2-butoxyethoxy)-2-nitrobenzonitrile
SMILESCCCCOCCOc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H16N2O4/c1-2-3-6-18-7-8-19-12-4-5-13(15(16)17)11(9-12)10-14/h4-5,9H,2-3,6-8H2,1H3
InChIKeyZFLICCROOKYDOB-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.66
Rot. Bonds8

About 5-(2-butoxyethoxy)-2-nitrobenzonitrile

5-(2-butoxyethoxy)-2-nitrobenzonitrile (PubChem CID 115501458) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-(2-butoxyethoxy)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2-butoxyethoxy)-2-nitrobenzonitrile
PubChem CID115501458
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name5-(2-butoxyethoxy)-2-nitrobenzonitrile
SMILESCCCCOCCOc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H16N2O4/c1-2-3-6-18-7-8-19-12-4-5-13(15(16)17)11(9-12)10-14/h4-5,9H,2-3,6-8H2,1H3
InChIKeyZFLICCROOKYDOB-UHFFFAOYSA-N
XLogP2.66
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-heptoxy-2-nitrobenzonitrile
CID 115501456
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
2-amino-5-(2-butoxyethoxy)benzonitrile
CID 113324091
2-nitro-5-(3-phenylpropoxy)benzonitrile
CID 115501528
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
CID 113324293
5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile
CID 103488128
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
5-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 66996234

Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxyethoxy)-2-nitrobenzonitrile?
The IUPAC name of 5-(2-butoxyethoxy)-2-nitrobenzonitrile (CID 115501458) is 5-(2-butoxyethoxy)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2-butoxyethoxy)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2-butoxyethoxy)-2-nitrobenzonitrile is CCCCOCCOc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(2-butoxyethoxy)-2-nitrobenzonitrile?
The InChIKey is ZFLICCROOKYDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-3-6-18-7-8-19-12-4-5-13(15(16)17)11(9-12)10-14/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 5-(2-butoxyethoxy)-2-nitrobenzonitrile?
5-(2-butoxyethoxy)-2-nitrobenzonitrile has a molecular weight of 264.28 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxyethoxy)-2-nitrobenzonitrile is sourced from PubChem (CID 115501458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).