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

C20H15N3O6 — CID 1376561

IUPAC(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H15N3O6/c24-20(19-12-27-17-7-3-4-8-18(17)29-19)22-21-11-13-9-10-16(28-13)14-5-1-2-6-15(14)23(25)26/h1-11,19H,12H2,(H,22,24)/t19-/m1/s1
InChIKeyWRKGUVAXLIASQU-LJQANCHMSA-N
MW393.36 g/mol
LogP3.14
Rot. Bonds5

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

(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1376561) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is (3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1376561
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H15N3O6/c24-20(19-12-27-17-7-3-4-8-18(17)29-19)22-21-11-13-9-10-16(28-13)14-5-1-2-6-15(14)23(25)26/h1-11,19H,12H2,(H,22,24)/t19-/m1/s1
InChIKeyWRKGUVAXLIASQU-LJQANCHMSA-N
XLogP3.14
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.14
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

N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
CID 53371403
(3S)-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7237568
N-[(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837239
(3S)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7411812
(3S)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7038441
(3S)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7407899
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4010596
5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 7256296
(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400940
(3S)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391784
(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391780
(3R)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376566

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1376561) is (3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WRKGUVAXLIASQU-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15N3O6/c24-20(19-12-27-17-7-3-4-8-18(17)29-19)22-21-11-13-9-10-16(28-13)14-5-1-2-6-15(14)23(25)26/h1-11,19H,12H2,(H,22,24)/t19-/m1/s1.
What are the key properties of (3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 393.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1376561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).