N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide

C16H11N5O5 — CID 94836291

IUPACN-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide
SMILESO=C(N/N=C\c1cccc([N+](=O)[O-])c1)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C16H11N5O5/c22-14(18-17-8-9-2-1-3-11(6-9)21(25)26)10-4-5-12-13(7-10)16(24)20-19-15(12)23/h1-8H,(H,18,22)(H,19,23)(H,20,24)/b17-8-
InChIKeySSVANNXXAAGCCU-IUXPMGMMSA-N
MW353.29 g/mol
LogP0.89
Rot. Bonds4

About N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide

N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide (PubChem CID 94836291) has the molecular formula C16H11N5O5 and a molecular weight of 353.29 g/mol. Its IUPAC name is N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide
PubChem CID94836291
Molecular FormulaC16H11N5O5
Molecular Weight353.29 g/mol
Exact Mass353.08
IUPAC NameN-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide
SMILESO=C(N/N=C\c1cccc([N+](=O)[O-])c1)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C16H11N5O5/c22-14(18-17-8-9-2-1-3-11(6-9)21(25)26)10-4-5-12-13(7-10)16(24)20-19-15(12)23/h1-8H,(H,18,22)(H,19,23)(H,20,24)/b17-8-
InChIKeySSVANNXXAAGCCU-IUXPMGMMSA-N
XLogP0.89
TPSA150.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
N-[(3-nitrophenyl)methylideneamino]-3-[2-[(3-nitrophenyl)methylidene]hydrazinyl]benzamide
CID 4033932
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 947524
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide?
The IUPAC name of N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide (CID 94836291) is N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide.
What is the SMILES notation for N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide?
The canonical SMILES for N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide is O=C(N/N=C\c1cccc([N+](=O)[O-])c1)c1ccc2c(=O)[nH][nH]c(=O)c2c1.
What is the InChIKey of N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide?
The InChIKey is SSVANNXXAAGCCU-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H11N5O5/c22-14(18-17-8-9-2-1-3-11(6-9)21(25)26)10-4-5-12-13(7-10)16(24)20-19-15(12)23/h1-8H,(H,18,22)(H,19,23)(H,20,24)/b17-8-.
What are the key properties of N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide?
N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide has a molecular weight of 353.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide is sourced from PubChem (CID 94836291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).