1-butoxy-3-[(E)-2-nitroethenyl]benzene

C12H15NO3 — CID 22158308

IUPAC1-butoxy-3-[(E)-2-nitroethenyl]benzene
SMILESCCCCOc1cccc(/C=C/[N+](=O)[O-])c1
InChIInChI=1S/C12H15NO3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h4-8,10H,2-3,9H2,1H3/b8-7+
InChIKeyWDDLDNOJJFVOSD-BQYQJAHWSA-N
MW221.26 g/mol
LogP3.11
Rot. Bonds6

About 1-butoxy-3-[(E)-2-nitroethenyl]benzene

1-butoxy-3-[(E)-2-nitroethenyl]benzene (PubChem CID 22158308) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-butoxy-3-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1-butoxy-3-[(E)-2-nitroethenyl]benzene
PubChem CID22158308
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-butoxy-3-[(E)-2-nitroethenyl]benzene
SMILESCCCCOc1cccc(/C=C/[N+](=O)[O-])c1
InChIInChI=1S/C12H15NO3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h4-8,10H,2-3,9H2,1H3/b8-7+
InChIKeyWDDLDNOJJFVOSD-BQYQJAHWSA-N
XLogP3.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1-butoxy-3-[(E)-2-nitroethenyl]benzene (CID 22158308) is 1-butoxy-3-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1-butoxy-3-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1-butoxy-3-[(E)-2-nitroethenyl]benzene is CCCCOc1cccc(/C=C/[N+](=O)[O-])c1.
What is the InChIKey of 1-butoxy-3-[(E)-2-nitroethenyl]benzene?
The InChIKey is WDDLDNOJJFVOSD-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h4-8,10H,2-3,9H2,1H3/b8-7+.
What are the key properties of 1-butoxy-3-[(E)-2-nitroethenyl]benzene?
1-butoxy-3-[(E)-2-nitroethenyl]benzene has a molecular weight of 221.26 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 22158308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).