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

C12H13NO3 — CID 59255093

IUPAC1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1cccc(OCC2CC2)c1
InChIInChI=1S/C12H13NO3/c14-13(15)7-6-10-2-1-3-12(8-10)16-9-11-4-5-11/h1-3,6-8,11H,4-5,9H2/b7-6+
InChIKeyHTSVDLHGHLHNGL-VOTSOKGWSA-N
MW219.24 g/mol
LogP2.72
Rot. Bonds5

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

1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene (PubChem CID 59255093) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene
PubChem CID59255093
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1cccc(OCC2CC2)c1
InChIInChI=1S/C12H13NO3/c14-13(15)7-6-10-2-1-3-12(8-10)16-9-11-4-5-11/h1-3,6-8,11H,4-5,9H2/b7-6+
InChIKeyHTSVDLHGHLHNGL-VOTSOKGWSA-N
XLogP2.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene (CID 59255093) is 1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene is O=[N+]([O-])/C=C/c1cccc(OCC2CC2)c1.
What is the InChIKey of 1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene?
The InChIKey is HTSVDLHGHLHNGL-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13NO3/c14-13(15)7-6-10-2-1-3-12(8-10)16-9-11-4-5-11/h1-3,6-8,11H,4-5,9H2/b7-6+.
What are the key properties of 1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene?
1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene has a molecular weight of 219.24 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxy)-3-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 59255093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).