2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate

C21H22N3O6- — CID 6970999

IUPAC2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate
SMILESCc1cc([N+](=O)[O-])cc(/C=N\NC(=O)[C@H]2COc3ccc(C(C)(C)C)cc3O2)c1[O-]
InChIInChI=1S/C21H23N3O6/c1-12-7-15(24(27)28)8-13(19(12)25)10-22-23-20(26)18-11-29-16-6-5-14(21(2,3)4)9-17(16)30-18/h5-10,18,25H,11H2,1-4H3,(H,23,26)/p-1/b22-10-/t18-/m1/s1
InChIKeyLAXWHELJQPEQQM-CIQOZVAXSA-M
MW412.42 g/mol
LogP2.56
Rot. Bonds4

About 2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate

2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate (PubChem CID 6970999) has the molecular formula C21H22N3O6- and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate
PubChem CID6970999
Molecular FormulaC21H22N3O6-
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate
SMILESCc1cc([N+](=O)[O-])cc(/C=N\NC(=O)[C@H]2COc3ccc(C(C)(C)C)cc3O2)c1[O-]
InChIInChI=1S/C21H23N3O6/c1-12-7-15(24(27)28)8-13(19(12)25)10-22-23-20(26)18-11-29-16-6-5-14(21(2,3)4)9-17(16)30-18/h5-10,18,25H,11H2,1-4H3,(H,23,26)/p-1/b22-10-/t18-/m1/s1
InChIKeyLAXWHELJQPEQQM-CIQOZVAXSA-M
XLogP2.56
TPSA126.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate
CID 7241873
(3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6863066
(3S)-6-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7269630
(3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7315852
(3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5424823
(3R)-6-tert-butyl-N-[(E)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39076040
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4010596
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135779769
(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135682741
4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7008137
6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135648471
(3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136792725

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate?
The IUPAC name of 2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate (CID 6970999) is 2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate is Cc1cc([N+](=O)[O-])cc(/C=N\NC(=O)[C@H]2COc3ccc(C(C)(C)C)cc3O2)c1[O-].
What is the InChIKey of 2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate?
The InChIKey is LAXWHELJQPEQQM-CIQOZVAXSA-M. The full InChI is InChI=1S/C21H23N3O6/c1-12-7-15(24(27)28)8-13(19(12)25)10-22-23-20(26)18-11-29-16-6-5-14(21(2,3)4)9-17(16)30-18/h5-10,18,25H,11H2,1-4H3,(H,23,26)/p-1/b22-10-/t18-/m1/s1.
What are the key properties of 2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate?
2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate has a molecular weight of 412.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate is sourced from PubChem (CID 6970999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).