N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H13N3O5 — CID 168935320

IUPACN-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ncc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O5/c1-9-12(7-11(8-16-9)18(20)21)17-15(19)10-2-3-13-14(6-10)23-5-4-22-13/h2-3,6-8H,4-5H2,1H3,(H,17,19)
InChIKeyFPTVVJRNEPRXLL-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.32
Rot. Bonds3

About N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 168935320) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID168935320
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ncc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O5/c1-9-12(7-11(8-16-9)18(20)21)17-15(19)10-2-3-13-14(6-10)23-5-4-22-13/h2-3,6-8H,4-5H2,1H3,(H,17,19)
InChIKeyFPTVVJRNEPRXLL-UHFFFAOYSA-N
XLogP2.32
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3835365
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methyl-3-pyridinyl]-5-methyl-1H-indole-2-carboxamide
CID 168935355
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941
N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708615
N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
CID 1242167
N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3621428
N-(2-acetamido-4,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 47093191
N-(5-acetamido-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 166209984
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276
N-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708628
N-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17466734

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 168935320) is N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ncc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FPTVVJRNEPRXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-9-12(7-11(8-16-9)18(20)21)17-15(19)10-2-3-13-14(6-10)23-5-4-22-13/h2-3,6-8H,4-5H2,1H3,(H,17,19).
What are the key properties of N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 315.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 168935320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).