1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene

C17H17NO3 — CID 102287717

IUPAC1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene
SMILESC=CCC(OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO3/c1-2-6-17(21-13-14-7-4-3-5-8-14)15-9-11-16(12-10-15)18(19)20/h2-5,7-12,17H,1,6,13H2
InChIKeyBHXLCJZDPLOXCP-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.43
Rot. Bonds7

About 1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene

1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene (PubChem CID 102287717) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene
PubChem CID102287717
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene
SMILESC=CCC(OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO3/c1-2-6-17(21-13-14-7-4-3-5-8-14)15-9-11-16(12-10-15)18(19)20/h2-5,7-12,17H,1,6,13H2
InChIKeyBHXLCJZDPLOXCP-UHFFFAOYSA-N
XLogP4.43
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene?
The IUPAC name of 1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene (CID 102287717) is 1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene.
What is the SMILES notation for 1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene?
The canonical SMILES for 1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene is C=CCC(OCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene?
The InChIKey is BHXLCJZDPLOXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-2-6-17(21-13-14-7-4-3-5-8-14)15-9-11-16(12-10-15)18(19)20/h2-5,7-12,17H,1,6,13H2.
What are the key properties of 1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene?
1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene has a molecular weight of 283.33 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(1-phenylmethoxybut-3-enyl)benzene is sourced from PubChem (CID 102287717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).