N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide

C18H17N3O6 — CID 39952080

IUPACN-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccccc1N1CCOCC1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H17N3O6/c22-18(12-9-16-17(27-11-26-16)10-15(12)21(23)24)19-13-3-1-2-4-14(13)20-5-7-25-8-6-20/h1-4,9-10H,5-8,11H2,(H,19,22)
InChIKeyWVMSMCRRKRXGPX-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.41
Rot. Bonds4

About N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide

N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide (PubChem CID 39952080) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
PubChem CID39952080
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC NameN-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccccc1N1CCOCC1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H17N3O6/c22-18(12-9-16-17(27-11-26-16)10-15(12)21(23)24)19-13-3-1-2-4-14(13)20-5-7-25-8-6-20/h1-4,9-10H,5-8,11H2,(H,19,22)
InChIKeyWVMSMCRRKRXGPX-UHFFFAOYSA-N
XLogP2.41
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996589
2,4-difluoro-N-(2-morpholin-4-ylphenyl)benzamide
CID 3662242
2-fluoro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220830
N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344760
2,5-difluoro-N-(2-morpholin-4-ylphenyl)benzamide
CID 78803357
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 2978884
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-(1,3-benzodioxol-5-yl)-N'-(2-morpholin-4-ylphenyl)propanediamide
CID 108956531
4-[(2-chlorophenyl)methylamino]-N-(2-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 5092379
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108508569
2-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220821

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide (CID 39952080) is N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccccc1N1CCOCC1)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
The InChIKey is WVMSMCRRKRXGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c22-18(12-9-16-17(27-11-26-16)10-15(12)21(23)24)19-13-3-1-2-4-14(13)20-5-7-25-8-6-20/h1-4,9-10H,5-8,11H2,(H,19,22).
What are the key properties of N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide has a molecular weight of 371.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 39952080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).