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

C15H16N2O2 — CID 104504776

IUPAC4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline
SMILESCC(C)C/C(=C/c1cncc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C15H16N2O2/c1-11(2)7-14(17(18)19)8-13-10-16-9-12-5-3-4-6-15(12)13/h3-6,8-11H,7H2,1-2H3/b14-8-
InChIKeySHKWDUJNJGGXIA-ZSOIEALJSA-N
MW256.31 g/mol
LogP3.90
Rot. Bonds4

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

4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline (PubChem CID 104504776) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline.

Molecular Properties

Compound Name4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline
PubChem CID104504776
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline
SMILESCC(C)C/C(=C/c1cncc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C15H16N2O2/c1-11(2)7-14(17(18)19)8-13-10-16-9-12-5-3-4-6-15(12)13/h3-6,8-11H,7H2,1-2H3/b14-8-
InChIKeySHKWDUJNJGGXIA-ZSOIEALJSA-N
XLogP3.90
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.90
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)-4-methyl-2-nitropent-1-enyl]isoquinoline?
The IUPAC name of 4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline (CID 104504776) is 4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline.
What is the SMILES notation for 4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline?
The canonical SMILES for 4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline is CC(C)C/C(=C/c1cncc2ccccc12)[N+](=O)[O-].
What is the InChIKey of 4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline?
The InChIKey is SHKWDUJNJGGXIA-ZSOIEALJSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11(2)7-14(17(18)19)8-13-10-16-9-12-5-3-4-6-15(12)13/h3-6,8-11H,7H2,1-2H3/b14-8-.
What are the key properties of 4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline?
4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline has a molecular weight of 256.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline is sourced from PubChem (CID 104504776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).