3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal

C14H14N2O — CID 54468942

IUPAC3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal
SMILESO=CC=CN1N=Cc2ccccc2[C@@H]1C1CC1
InChIInChI=1S/C14H14N2O/c17-9-3-8-16-14(11-6-7-11)13-5-2-1-4-12(13)10-15-16/h1-5,8-11,14H,6-7H2/t14-/m0/s1
InChIKeyXGYDDDQHHHGBDB-AWEZNQCLSA-N
MW226.28 g/mol
LogP2.50
Rot. Bonds3

About 3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal

3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal (PubChem CID 54468942) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal
PubChem CID54468942
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal
SMILESO=CC=CN1N=Cc2ccccc2[C@@H]1C1CC1
InChIInChI=1S/C14H14N2O/c17-9-3-8-16-14(11-6-7-11)13-5-2-1-4-12(13)10-15-16/h1-5,8-11,14H,6-7H2/t14-/m0/s1
InChIKeyXGYDDDQHHHGBDB-AWEZNQCLSA-N
XLogP2.50
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal?
The IUPAC name of 3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal (CID 54468942) is 3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal.
What is the SMILES notation for 3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal?
The canonical SMILES for 3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal is O=CC=CN1N=Cc2ccccc2[C@@H]1C1CC1.
What is the InChIKey of 3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal?
The InChIKey is XGYDDDQHHHGBDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14N2O/c17-9-3-8-16-14(11-6-7-11)13-5-2-1-4-12(13)10-15-16/h1-5,8-11,14H,6-7H2/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal?
3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal has a molecular weight of 226.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal is sourced from PubChem (CID 54468942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).