(2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H14N2O5 — CID 7379074

IUPAC(2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-10-15(23-14-9-5-4-8-13(14)22-10)16(19)17-11-6-2-3-7-12(11)18(20)21/h2-10,15H,1H3,(H,17,19)/t10-,15+/m1/s1
InChIKeyKNMFONJVZGPCKZ-BMIGLBTASA-N
MW314.30 g/mol
LogP2.76
Rot. Bonds3

About (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7379074) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7379074
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name(2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-10-15(23-14-9-5-4-8-13(14)22-10)16(19)17-11-6-2-3-7-12(11)18(20)21/h2-10,15H,1H3,(H,17,19)/t10-,15+/m1/s1
InChIKeyKNMFONJVZGPCKZ-BMIGLBTASA-N
XLogP2.76
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7246501
(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51641523
2-methyl-N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55464601
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 78428488
(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29370840
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7393044
(2S,3S)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008379
(2S,3R)-N-(3-chlorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7393448
(2S,3R)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246504
N-(2-nitrophenyl)oxolane-2-carboxamide
CID 5093204

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7379074) is (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KNMFONJVZGPCKZ-BMIGLBTASA-N. The full InChI is InChI=1S/C16H14N2O5/c1-10-15(23-14-9-5-4-8-13(14)22-10)16(19)17-11-6-2-3-7-12(11)18(20)21/h2-10,15H,1H3,(H,17,19)/t10-,15+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 314.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7379074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).