2-but-3-enoxy-4-nitrobenzonitrile

C11H10N2O3 — CID 21075384

IUPAC2-but-3-enoxy-4-nitrobenzonitrile
SMILESC=CCCOc1cc([N+](=O)[O-])ccc1C#N
InChIInChI=1S/C11H10N2O3/c1-2-3-6-16-11-7-10(13(14)15)5-4-9(11)8-12/h2,4-5,7H,1,3,6H2
InChIKeyXOOLSJPHKJFMSU-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.42
Rot. Bonds5

About 2-but-3-enoxy-4-nitrobenzonitrile

2-but-3-enoxy-4-nitrobenzonitrile (PubChem CID 21075384) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-but-3-enoxy-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-but-3-enoxy-4-nitrobenzonitrile
PubChem CID21075384
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-but-3-enoxy-4-nitrobenzonitrile
SMILESC=CCCOc1cc([N+](=O)[O-])ccc1C#N
InChIInChI=1S/C11H10N2O3/c1-2-3-6-16-11-7-10(13(14)15)5-4-9(11)8-12/h2,4-5,7H,1,3,6H2
InChIKeyXOOLSJPHKJFMSU-UHFFFAOYSA-N
XLogP2.42
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-(2-fluoroethoxy)-4-nitrobenzonitrile
CID 118262727
2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile
CID 59809845
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
2-but-3-enoxy-5-methylbenzonitrile
CID 107928129
tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
CID 54364895
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate
CID 141316192
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 7631814
4-but-3-enoxy-5-(2-fluoro-5-nitrophenyl)-1-methylpyridin-2-one
CID 118137816
4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile
CID 114322789

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-4-nitrobenzonitrile?
The IUPAC name of 2-but-3-enoxy-4-nitrobenzonitrile (CID 21075384) is 2-but-3-enoxy-4-nitrobenzonitrile.
What is the SMILES notation for 2-but-3-enoxy-4-nitrobenzonitrile?
The canonical SMILES for 2-but-3-enoxy-4-nitrobenzonitrile is C=CCCOc1cc([N+](=O)[O-])ccc1C#N.
What is the InChIKey of 2-but-3-enoxy-4-nitrobenzonitrile?
The InChIKey is XOOLSJPHKJFMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-2-3-6-16-11-7-10(13(14)15)5-4-9(11)8-12/h2,4-5,7H,1,3,6H2.
What are the key properties of 2-but-3-enoxy-4-nitrobenzonitrile?
2-but-3-enoxy-4-nitrobenzonitrile has a molecular weight of 218.21 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-4-nitrobenzonitrile is sourced from PubChem (CID 21075384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).