N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H16N2O6 — CID 9344806

IUPACN-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H16N2O6/c1-23-14-5-3-2-4-11(14)10-18-17(20)12-8-15-16(25-7-6-24-15)9-13(12)19(21)22/h2-5,8-9H,6-7,10H2,1H3,(H,18,20)
InChIKeyJTMAICZEYIEYAD-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.30
Rot. Bonds5

About N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 9344806) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID9344806
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC NameN-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H16N2O6/c1-23-14-5-3-2-4-11(14)10-18-17(20)12-8-15-16(25-7-6-24-15)9-13(12)19(21)22/h2-5,8-9H,6-7,10H2,1H3,(H,18,20)
InChIKeyJTMAICZEYIEYAD-UHFFFAOYSA-N
XLogP2.30
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.30
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-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31444049
2-methoxy-N-[(2-methoxyphenyl)methyl]-5-nitrobenzamide
CID 9270256
methyl N-[4-[[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]methyl]phenyl]carbamate
CID 55846187
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 26022060
N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 26819815
2,4,5-trimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912738
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18118576
N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18105129
N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9489366
N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344760
5-fluoro-2-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 31069159
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 9344806) is N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1ccccc1CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is JTMAICZEYIEYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-23-14-5-3-2-4-11(14)10-18-17(20)12-8-15-16(25-7-6-24-15)9-13(12)19(21)22/h2-5,8-9H,6-7,10H2,1H3,(H,18,20).
What are the key properties of N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 344.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 9344806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).