N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C22H18N2O5 — CID 9344760

IUPACN-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1ccccc1Cc1ccccc1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C22H18N2O5/c25-22(17-13-20-21(29-11-10-28-20)14-19(17)24(26)27)23-18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-9,13-14H,10-12H2,(H,23,25)
InChIKeyGXMNSOZEMMJONV-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.21
Rot. Bonds5

About N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 9344760) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID9344760
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC NameN-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1ccccc1Cc1ccccc1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C22H18N2O5/c25-22(17-13-20-21(29-11-10-28-20)14-19(17)24(26)27)23-18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-9,13-14H,10-12H2,(H,23,25)
InChIKeyGXMNSOZEMMJONV-UHFFFAOYSA-N
XLogP4.21
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.21
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'}

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523500
N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 39952080
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
N-(2-benzylphenyl)-2-(2-nitrophenyl)acetamide
CID 26880181
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 24538860
N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344512
2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
CID 120541103
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344586
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31444049
N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55901067

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 9344760) is N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(Nc1ccccc1Cc1ccccc1)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is GXMNSOZEMMJONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c25-22(17-13-20-21(29-11-10-28-20)14-19(17)24(26)27)23-18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-9,13-14H,10-12H2,(H,23,25).
What are the key properties of N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 9344760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).