(E)-5-methoxy-2-nitrohex-2-ene

C7H13NO3 — CID 139683085

IUPAC(E)-5-methoxy-2-nitrohex-2-ene
SMILESCOC(C)C/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-6(8(9)10)4-5-7(2)11-3/h4,7H,5H2,1-3H3/b6-4+
InChIKeyRRDCMQXIBZOVLL-GQCTYLIASA-N
MW159.18 g/mol
LogP1.59
Rot. Bonds4

About (E)-5-methoxy-2-nitrohex-2-ene

(E)-5-methoxy-2-nitrohex-2-ene (PubChem CID 139683085) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (E)-5-methoxy-2-nitrohex-2-ene.

Molecular Properties

Compound Name(E)-5-methoxy-2-nitrohex-2-ene
PubChem CID139683085
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(E)-5-methoxy-2-nitrohex-2-ene
SMILESCOC(C)C/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-6(8(9)10)4-5-7(2)11-3/h4,7H,5H2,1-3H3/b6-4+
InChIKeyRRDCMQXIBZOVLL-GQCTYLIASA-N
XLogP1.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.59
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 (E)-5-methoxy-2-nitrohex-2-ene?
The IUPAC name of (E)-5-methoxy-2-nitrohex-2-ene (CID 139683085) is (E)-5-methoxy-2-nitrohex-2-ene.
What is the SMILES notation for (E)-5-methoxy-2-nitrohex-2-ene?
The canonical SMILES for (E)-5-methoxy-2-nitrohex-2-ene is COC(C)C/C=C(\C)[N+](=O)[O-].
What is the InChIKey of (E)-5-methoxy-2-nitrohex-2-ene?
The InChIKey is RRDCMQXIBZOVLL-GQCTYLIASA-N. The full InChI is InChI=1S/C7H13NO3/c1-6(8(9)10)4-5-7(2)11-3/h4,7H,5H2,1-3H3/b6-4+.
What are the key properties of (E)-5-methoxy-2-nitrohex-2-ene?
(E)-5-methoxy-2-nitrohex-2-ene has a molecular weight of 159.18 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-2-nitrohex-2-ene is sourced from PubChem (CID 139683085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).