N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide

C17H20N4O2 — CID 9177041

IUPACN-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NN=C1CCCCCCC1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H20N4O2/c22-16-14-11-7-6-10-13(14)15(19-20-16)17(23)21-18-12-8-4-2-1-3-5-9-12/h6-7,10-11H,1-5,8-9H2,(H,20,22)(H,21,23)
InChIKeyRGWIKZHDOCHZCA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.75
Rot. Bonds2

About N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide

N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9177041) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9177041
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NN=C1CCCCCCC1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H20N4O2/c22-16-14-11-7-6-10-13(14)15(19-20-16)17(23)21-18-12-8-4-2-1-3-5-9-12/h6-7,10-11H,1-5,8-9H2,(H,20,22)(H,21,23)
InChIKeyRGWIKZHDOCHZCA-UHFFFAOYSA-N
XLogP2.75
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177063
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176903
N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 166219668
N-(cyclohexylideneamino)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 7575274
4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
CID 3928959
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
CID 7912956
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
N-(cyclododecylideneamino)benzamide
CID 4147051
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N-cyclopentyloxy-4-oxo-3H-phthalazine-1-carboxamide
CID 83202693
4-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3H-phthalazine-1-carboxamide
CID 46598237

Frequently Asked Questions

What is the IUPAC name of N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide (CID 9177041) is N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide is O=C(NN=C1CCCCCCC1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is RGWIKZHDOCHZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-16-14-11-7-6-10-13(14)15(19-20-16)17(23)21-18-12-8-4-2-1-3-5-9-12/h6-7,10-11H,1-5,8-9H2,(H,20,22)(H,21,23).
What are the key properties of N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide?
N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9177041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).