4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline

C14H14N2O2 — CID 113420196

IUPAC4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline
SMILESCC(C)/C(=C/c1cncc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C14H14N2O2/c1-10(2)14(16(17)18)7-12-9-15-8-11-5-3-4-6-13(11)12/h3-10H,1-2H3/b14-7-
InChIKeyWLHAZKVLVIEFTN-AUWJEWJLSA-N
MW242.28 g/mol
LogP3.51
Rot. Bonds3

About 4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline

4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline (PubChem CID 113420196) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline.

Molecular Properties

Compound Name4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline
PubChem CID113420196
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline
SMILESCC(C)/C(=C/c1cncc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C14H14N2O2/c1-10(2)14(16(17)18)7-12-9-15-8-11-5-3-4-6-13(11)12/h3-10H,1-2H3/b14-7-
InChIKeyWLHAZKVLVIEFTN-AUWJEWJLSA-N
XLogP3.51
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.51
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 4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline?
The IUPAC name of 4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline (CID 113420196) is 4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline.
What is the SMILES notation for 4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline?
The canonical SMILES for 4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline is CC(C)/C(=C/c1cncc2ccccc12)[N+](=O)[O-].
What is the InChIKey of 4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline?
The InChIKey is WLHAZKVLVIEFTN-AUWJEWJLSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10(2)14(16(17)18)7-12-9-15-8-11-5-3-4-6-13(11)12/h3-10H,1-2H3/b14-7-.
What are the key properties of 4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline?
4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline has a molecular weight of 242.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline is sourced from PubChem (CID 113420196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).