N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C15H18N4O2 — CID 9177023

IUPACN-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCCC/C(C)=N\NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H18N4O2/c1-3-4-7-10(2)16-19-15(21)13-11-8-5-6-9-12(11)14(20)18-17-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,20)(H,19,21)/b16-10-
InChIKeyJNTSJJDNWZSIEJ-YBEGLDIGSA-N
MW286.33 g/mol
LogP2.22
Rot. Bonds5

About N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9177023) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9177023
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC NameN-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCCC/C(C)=N\NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H18N4O2/c1-3-4-7-10(2)16-19-15(21)13-11-8-5-6-9-12(11)14(20)18-17-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,20)(H,19,21)/b16-10-
InChIKeyJNTSJJDNWZSIEJ-YBEGLDIGSA-N
XLogP2.22
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.22
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-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176920
N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135785092
4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
CID 7912956
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912920
N-[(Z)-1-(1-methylbenzimidazol-2-yl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 8785024
N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176910
(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
CID 107564057
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide
CID 9177041
N-(2-amino-2-ethylbutyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119643507

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9177023) is N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is CCCC/C(C)=N\NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is JNTSJJDNWZSIEJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-3-4-7-10(2)16-19-15(21)13-11-8-5-6-9-12(11)14(20)18-17-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,20)(H,19,21)/b16-10-.
What are the key properties of N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9177023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).