1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene

C13H17NO3 — CID 100938983

IUPAC1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene
SMILESC/C=C\COC(C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C13H17NO3/c1-3-4-9-17-13(10-14(15)16)12-7-5-11(2)6-8-12/h3-8,13H,9-10H2,1-2H3/b4-3-
InChIKeyVNZSMSPNIYCMMO-ARJAWSKDSA-N
MW235.28 g/mol
LogP2.91
Rot. Bonds6

About 1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene

1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene (PubChem CID 100938983) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene
PubChem CID100938983
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene
SMILESC/C=C\COC(C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C13H17NO3/c1-3-4-9-17-13(10-14(15)16)12-7-5-11(2)6-8-12/h3-8,13H,9-10H2,1-2H3/b4-3-
InChIKeyVNZSMSPNIYCMMO-ARJAWSKDSA-N
XLogP2.91
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.91
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-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene?
The IUPAC name of 1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene (CID 100938983) is 1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene.
What is the SMILES notation for 1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene?
The canonical SMILES for 1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene is C/C=C\COC(C[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of 1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene?
The InChIKey is VNZSMSPNIYCMMO-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-4-9-17-13(10-14(15)16)12-7-5-11(2)6-8-12/h3-8,13H,9-10H2,1-2H3/b4-3-.
What are the key properties of 1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene?
1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene has a molecular weight of 235.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene is sourced from PubChem (CID 100938983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).