2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate

C17H14N3O7- — CID 7241873

IUPAC2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c1[O-]
InChIInChI=1S/C17H15N3O7/c1-25-14-7-11(20(23)24)6-10(16(14)21)8-18-19-17(22)15-9-26-12-4-2-3-5-13(12)27-15/h2-8,15,21H,9H2,1H3,(H,19,22)/p-1/b18-8+/t15-/m0/s1
InChIKeyGKLIPLBJOGUXHG-AOVQIXHVSA-M
MW372.31 g/mol
LogP0.97
Rot. Bonds5

About 2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate

2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate (PubChem CID 7241873) has the molecular formula C17H14N3O7- and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate
PubChem CID7241873
Molecular FormulaC17H14N3O7-
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Name2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c1[O-]
InChIInChI=1S/C17H15N3O7/c1-25-14-7-11(20(23)24)6-10(16(14)21)8-18-19-17(22)15-9-26-12-4-2-3-5-13(12)27-15/h2-8,15,21H,9H2,1H3,(H,19,22)/p-1/b18-8+/t15-/m0/s1
InChIKeyGKLIPLBJOGUXHG-AOVQIXHVSA-M
XLogP0.97
TPSA135.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135779769
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4010596
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7008137
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3864208
2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate
CID 6970999
6-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 8974652
(3R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851669
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850014
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
(3R)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850013
(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400940

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate?
The IUPAC name of 2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate (CID 7241873) is 2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate.
What is the SMILES notation for 2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate?
The canonical SMILES for 2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c1[O-].
What is the InChIKey of 2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate?
The InChIKey is GKLIPLBJOGUXHG-AOVQIXHVSA-M. The full InChI is InChI=1S/C17H15N3O7/c1-25-14-7-11(20(23)24)6-10(16(14)21)8-18-19-17(22)15-9-26-12-4-2-3-5-13(12)27-15/h2-8,15,21H,9H2,1H3,(H,19,22)/p-1/b18-8+/t15-/m0/s1.
What are the key properties of 2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate?
2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate has a molecular weight of 372.31 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate is sourced from PubChem (CID 7241873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).