1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene

C11H13NO3 — CID 146168276

IUPAC1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene
SMILESCC/C(=C/[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C11H13NO3/c1-3-9(8-12(13)14)10-4-6-11(15-2)7-5-10/h4-8H,3H2,1-2H3/b9-8-
InChIKeySUHGGZMYGKXZKQ-HJWRWDBZSA-N
MW207.23 g/mol
LogP2.72
Rot. Bonds4

About 1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene

1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene (PubChem CID 146168276) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene
PubChem CID146168276
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene
SMILESCC/C(=C/[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C11H13NO3/c1-3-9(8-12(13)14)10-4-6-11(15-2)7-5-10/h4-8H,3H2,1-2H3/b9-8-
InChIKeySUHGGZMYGKXZKQ-HJWRWDBZSA-N
XLogP2.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene?
The IUPAC name of 1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene (CID 146168276) is 1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene.
What is the SMILES notation for 1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene?
The canonical SMILES for 1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene is CC/C(=C/[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene?
The InChIKey is SUHGGZMYGKXZKQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-9(8-12(13)14)10-4-6-11(15-2)7-5-10/h4-8H,3H2,1-2H3/b9-8-.
What are the key properties of 1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene?
1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene has a molecular weight of 207.23 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene is sourced from PubChem (CID 146168276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).