4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

C18H16N4O6 — CID 7626549

IUPAC4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESCOc1cc(C(=O)NCc2n[nH]c(=O)c3ccccc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H16N4O6/c1-27-15-7-12(14(22(25)26)8-16(15)28-2)17(23)19-9-13-10-5-3-4-6-11(10)18(24)21-20-13/h3-8H,9H2,1-2H3,(H,19,23)(H,21,24)
InChIKeyMPTRVIQVWBNSIR-UHFFFAOYSA-N
MW384.35 g/mol
LogP1.78
Rot. Bonds6

About 4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (PubChem CID 7626549) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
PubChem CID7626549
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESCOc1cc(C(=O)NCc2n[nH]c(=O)c3ccccc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H16N4O6/c1-27-15-7-12(14(22(25)26)8-16(15)28-2)17(23)19-9-13-10-5-3-4-6-11(10)18(24)21-20-13/h3-8H,9H2,1-2H3,(H,19,23)(H,21,24)
InChIKeyMPTRVIQVWBNSIR-UHFFFAOYSA-N
XLogP1.78
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (CID 7626549) is 4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is COc1cc(C(=O)NCc2n[nH]c(=O)c3ccccc23)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The InChIKey is MPTRVIQVWBNSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-27-15-7-12(14(22(25)26)8-16(15)28-2)17(23)19-9-13-10-5-3-4-6-11(10)18(24)21-20-13/h3-8H,9H2,1-2H3,(H,19,23)(H,21,24).
What are the key properties of 4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide has a molecular weight of 384.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 7626549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).