3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol

C12H16N2O6 — CID 168595545

IUPAC3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
SMILESO=[N+]([O-])c1cc2c(cc1NCC(O)CO)OCCCO2
InChIInChI=1S/C12H16N2O6/c15-7-8(16)6-13-9-4-11-12(5-10(9)14(17)18)20-3-1-2-19-11/h4-5,8,13,15-16H,1-3,6-7H2
InChIKeyWNYUSTYXIWTZBP-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.52
Rot. Bonds5

About 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol

3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol (PubChem CID 168595545) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
PubChem CID168595545
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
SMILESO=[N+]([O-])c1cc2c(cc1NCC(O)CO)OCCCO2
InChIInChI=1S/C12H16N2O6/c15-7-8(16)6-13-9-4-11-12(5-10(9)14(17)18)20-3-1-2-19-11/h4-5,8,13,15-16H,1-3,6-7H2
InChIKeyWNYUSTYXIWTZBP-UHFFFAOYSA-N
XLogP0.52
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103354120
2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
CID 80537941
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
CID 23500034
trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 95607747
2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 56810503
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 114694589
2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine
CID 115306266
3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
CID 91447366

Frequently Asked Questions

What is the IUPAC name of 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol (CID 168595545) is 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol is O=[N+]([O-])c1cc2c(cc1NCC(O)CO)OCCCO2.
What is the InChIKey of 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol?
The InChIKey is WNYUSTYXIWTZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c15-7-8(16)6-13-9-4-11-12(5-10(9)14(17)18)20-3-1-2-19-11/h4-5,8,13,15-16H,1-3,6-7H2.
What are the key properties of 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol?
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol has a molecular weight of 284.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol is sourced from PubChem (CID 168595545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).