(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H13N3O6 — CID 5400940

IUPAC(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1cc(O)ccc1[N+](=O)[O-])[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H13N3O6/c20-11-5-6-12(19(22)23)10(7-11)8-17-18-16(21)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15,20H,9H2,(H,18,21)/b17-8-/t15-/m1/s1
InChIKeyWMIRAXKQMGOZNU-TUBDAXHVSA-N
MW343.30 g/mol
LogP1.59
Rot. Bonds4

About (3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 5400940) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is (3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID5400940
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1cc(O)ccc1[N+](=O)[O-])[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H13N3O6/c20-11-5-6-12(19(22)23)10(7-11)8-17-18-16(21)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15,20H,9H2,(H,18,21)/b17-8-/t15-/m1/s1
InChIKeyWMIRAXKQMGOZNU-TUBDAXHVSA-N
XLogP1.59
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
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

N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135536549
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4010596
(3S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757954
4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7008137
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135779769
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3864208
(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1040202
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
(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 (3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 5400940) is (3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C\c1cc(O)ccc1[N+](=O)[O-])[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WMIRAXKQMGOZNU-TUBDAXHVSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-11-5-6-12(19(22)23)10(7-11)8-17-18-16(21)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15,20H,9H2,(H,18,21)/b17-8-/t15-/m1/s1.
What are the key properties of (3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 343.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 5400940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).