N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C19H19N3O9 — CID 55454886

IUPACN'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H19N3O9/c1-27-14-9-11(15(22(25)26)17(29-3)16(14)28-2)19(24)21-20-18(23)10-4-5-12-13(8-10)31-7-6-30-12/h4-5,8-9H,6-7H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyKBKKJAPFVQBOIM-UHFFFAOYSA-N
MW433.37 g/mol
LogP1.47
Rot. Bonds6

About N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55454886) has the molecular formula C19H19N3O9 and a molecular weight of 433.37 g/mol. Its IUPAC name is N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID55454886
Molecular FormulaC19H19N3O9
Molecular Weight433.37 g/mol
Exact Mass433.11
IUPAC NameN'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H19N3O9/c1-27-14-9-11(15(22(25)26)17(29-3)16(14)28-2)19(24)21-20-18(23)10-4-5-12-13(8-10)31-7-6-30-12/h4-5,8-9H,6-7H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyKBKKJAPFVQBOIM-UHFFFAOYSA-N
XLogP1.47
TPSA147.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-trimethoxy-2-nitrobenzohydrazide
CID 24514989
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 18143591
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 55415375
3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
CID 55546101
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 31724891
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653

Frequently Asked Questions

What is the IUPAC name of N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55454886) is N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is COc1cc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is KBKKJAPFVQBOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O9/c1-27-14-9-11(15(22(25)26)17(29-3)16(14)28-2)19(24)21-20-18(23)10-4-5-12-13(8-10)31-7-6-30-12/h4-5,8-9H,6-7H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 433.37 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55454886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).