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

C13H17N3O5 — CID 61254834

IUPACN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
SMILESCC(C)NCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H17N3O5/c1-8(2)14-7-13(17)15-9-5-11-12(21-4-3-20-11)6-10(9)16(18)19/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyHPQGDBZNLDJKJN-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.30
Rot. Bonds5

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

N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide (PubChem CID 61254834) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide.

Molecular Properties

Compound NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
PubChem CID61254834
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
SMILESCC(C)NCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H17N3O5/c1-8(2)14-7-13(17)15-9-5-11-12(21-4-3-20-11)6-10(9)16(18)19/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyHPQGDBZNLDJKJN-UHFFFAOYSA-N
XLogP1.30
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
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'}

Analyze N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide
CID 79271026
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
CID 73010637
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate
CID 25332958
2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
CID 80537941
5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide
CID 82850116
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 60647006
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 42088978
2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 56810503

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide?
The IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide (CID 61254834) is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide.
What is the SMILES notation for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide?
The canonical SMILES for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide is CC(C)NCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide?
The InChIKey is HPQGDBZNLDJKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(2)14-7-13(17)15-9-5-11-12(21-4-3-20-11)6-10(9)16(18)19/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide?
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide has a molecular weight of 295.30 g/mol, XLogP of 1.30, 5 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-(propan-2-ylamino)acetamide is sourced from PubChem (CID 61254834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).