N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C17H14N6O4 — CID 55352669

IUPACN-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCNc1ccc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N6O4/c1-18-13-7-6-10(8-14(13)23(26)27)9-19-21-17(25)15-11-4-2-3-5-12(11)16(24)22-20-15/h2-9,18H,1H3,(H,21,25)(H,22,24)/b19-9+
InChIKeyNLRHLNONRYKQCG-DJKKODMXSA-N
MW366.34 g/mol
LogP1.64
Rot. Bonds5

About N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 55352669) has the molecular formula C17H14N6O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID55352669
Molecular FormulaC17H14N6O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC NameN-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCNc1ccc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N6O4/c1-18-13-7-6-10(8-14(13)23(26)27)9-19-21-17(25)15-11-4-2-3-5-12(11)16(24)22-20-15/h2-9,18H,1H3,(H,21,25)(H,22,24)/b19-9+
InChIKeyNLRHLNONRYKQCG-DJKKODMXSA-N
XLogP1.64
TPSA142.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
2-chloro-N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]benzamide
CID 42992282
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 166202614
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177108
N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 2511469
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135739412

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 55352669) is N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is CNc1ccc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is NLRHLNONRYKQCG-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14N6O4/c1-18-13-7-6-10(8-14(13)23(26)27)9-19-21-17(25)15-11-4-2-3-5-12(11)16(24)22-20-15/h2-9,18H,1H3,(H,21,25)(H,22,24)/b19-9+.
What are the key properties of N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 366.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 55352669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).