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

C16H11BrN3O6- — CID 7008137

IUPAC4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
SMILESO=C(NN=Cc1cc(Br)cc([N+](=O)[O-])c1[O-])[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H12BrN3O6/c17-10-5-9(15(21)11(6-10)20(23)24)7-18-19-16(22)14-8-25-12-3-1-2-4-13(12)26-14/h1-7,14,21H,8H2,(H,19,22)/p-1/t14-/m1/s1
InChIKeyDKHGABQXORNFBN-CQSZACIVSA-M
MW421.18 g/mol
LogP1.72
Rot. Bonds4

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

4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate (PubChem CID 7008137) has the molecular formula C16H11BrN3O6- and a molecular weight of 421.18 g/mol. Its IUPAC name is 4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
PubChem CID7008137
Molecular FormulaC16H11BrN3O6-
Molecular Weight421.18 g/mol
Exact Mass419.98
IUPAC Name4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
SMILESO=C(NN=Cc1cc(Br)cc([N+](=O)[O-])c1[O-])[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H12BrN3O6/c17-10-5-9(15(21)11(6-10)20(23)24)7-18-19-16(22)14-8-25-12-3-1-2-4-13(12)26-14/h1-7,14,21H,8H2,(H,19,22)/p-1/t14-/m1/s1
InChIKeyDKHGABQXORNFBN-CQSZACIVSA-M
XLogP1.72
TPSA126.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.18
LogP ≤ 51.72
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

(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400940
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4010596
2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate
CID 7241873
N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135643352
(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5439569
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1040202
(3R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1274759
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
CID 7108327
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6061296
(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376561

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate?
The IUPAC name of 4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate (CID 7008137) is 4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate is O=C(NN=Cc1cc(Br)cc([N+](=O)[O-])c1[O-])[C@H]1COc2ccccc2O1.
What is the InChIKey of 4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate?
The InChIKey is DKHGABQXORNFBN-CQSZACIVSA-M. The full InChI is InChI=1S/C16H12BrN3O6/c17-10-5-9(15(21)11(6-10)20(23)24)7-18-19-16(22)14-8-25-12-3-1-2-4-13(12)26-14/h1-7,14,21H,8H2,(H,19,22)/p-1/t14-/m1/s1.
What are the key properties of 4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate?
4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate has a molecular weight of 421.18 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 7008137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).