N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide

C12H10N4O5 — CID 81251887

IUPACN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)n1ccnc1
InChIInChI=1S/C12H10N4O5/c17-12(15-2-1-13-7-15)14-8-5-10-11(21-4-3-20-10)6-9(8)16(18)19/h1-2,5-7H,3-4H2,(H,14,17)
InChIKeyHLHASKSWQKCZCL-UHFFFAOYSA-N
MW290.23 g/mol
LogP1.64
Rot. Bonds2

About N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide

N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide (PubChem CID 81251887) has the molecular formula C12H10N4O5 and a molecular weight of 290.23 g/mol. Its IUPAC name is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide
PubChem CID81251887
Molecular FormulaC12H10N4O5
Molecular Weight290.23 g/mol
Exact Mass290.07
IUPAC NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)n1ccnc1
InChIInChI=1S/C12H10N4O5/c17-12(15-2-1-13-7-15)14-8-5-10-11(21-4-3-20-10)6-9(8)16(18)19/h1-2,5-7H,3-4H2,(H,14,17)
InChIKeyHLHASKSWQKCZCL-UHFFFAOYSA-N
XLogP1.64
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 51.64
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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide
CID 81257810
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
CID 73010637
N-(2,4-difluoro-6-nitrophenyl)imidazole-1-carboxamide
CID 81311489
N-(4-nitrophenyl)imidazole-1-carboxamide
CID 14907723
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)-2-(prop-2-enylamino)acetamide
CID 79271026
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
N-(1,3-dimethylpyrazol-4-yl)imidazole-1-carboxamide
CID 102807490

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide?
The IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide (CID 81251887) is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide.
What is the SMILES notation for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide?
The canonical SMILES for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide is O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)n1ccnc1.
What is the InChIKey of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide?
The InChIKey is HLHASKSWQKCZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c17-12(15-2-1-13-7-15)14-8-5-10-11(21-4-3-20-10)6-9(8)16(18)19/h1-2,5-7H,3-4H2,(H,14,17).
What are the key properties of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide?
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide has a molecular weight of 290.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide is sourced from PubChem (CID 81251887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).