N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide

C13H15N3O5 — CID 79271026

IUPACN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H15N3O5/c1-2-3-14-8-13(17)15-9-6-11-12(21-5-4-20-11)7-10(9)16(18)19/h2,6-7,14H,1,3-5,8H2,(H,15,17)
InChIKeyIXAXELDFXYTWLB-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.08
Rot. Bonds6

About N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide

N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide (PubChem CID 79271026) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide.

Molecular Properties

Compound NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide
PubChem CID79271026
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H15N3O5/c1-2-3-14-8-13(17)15-9-6-11-12(21-5-4-20-11)7-10(9)16(18)19/h2,6-7,14H,1,3-5,8H2,(H,15,17)
InChIKeyIXAXELDFXYTWLB-UHFFFAOYSA-N
XLogP1.08
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845
N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78914569
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
CID 73010637
N-(2-chloro-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627699
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
CID 43697753
N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 79768241
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide
CID 81251887
methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate
CID 25332958
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate
CID 36637647

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide?
The IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide (CID 79271026) is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide.
What is the SMILES notation for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide?
The canonical SMILES for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide is C=CCNCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide?
The InChIKey is IXAXELDFXYTWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-2-3-14-8-13(17)15-9-6-11-12(21-5-4-20-11)7-10(9)16(18)19/h2,6-7,14H,1,3-5,8H2,(H,15,17).
What are the key properties of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide?
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide has a molecular weight of 293.28 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide is sourced from PubChem (CID 79271026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).