(4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate

C13H13N5O7 — CID 6613471

IUPAC(4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate
SMILES[N-]=[N+]=NC1C2COC(O2)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)C1O
InChIInChI=1S/C13H13N5O7/c14-17-16-9-8-5-23-12(25-8)10(11(9)19)15-13(20)24-7-3-1-6(2-4-7)18(21)22/h1-4,8-12,19H,5H2,(H,15,20)
InChIKeyPBWDIPUROKDAKJ-UHFFFAOYSA-N
MW351.28 g/mol
LogP0.85
Rot. Bonds4

About (4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate

(4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate (PubChem CID 6613471) has the molecular formula C13H13N5O7 and a molecular weight of 351.28 g/mol. Its IUPAC name is (4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate
PubChem CID6613471
Molecular FormulaC13H13N5O7
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name(4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate
SMILES[N-]=[N+]=NC1C2COC(O2)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)C1O
InChIInChI=1S/C13H13N5O7/c14-17-16-9-8-5-23-12(25-8)10(11(9)19)15-13(20)24-7-3-1-6(2-4-7)18(21)22/h1-4,8-12,19H,5H2,(H,15,20)
InChIKeyPBWDIPUROKDAKJ-UHFFFAOYSA-N
XLogP0.85
TPSA168.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 122212294
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
(1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane
CID 11973568
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 153437961
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
N-(4-hydroxycyclohexyl)-2-(4-nitrophenoxy)acetamide
CID 43389141
N-[(4aR,6S,7S,8R,8aR)-8-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7392778
N-[(4aR,6R,7S,8R,8aR)-8-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11901342
[(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate
CID 125115669

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate (CID 6613471) is (4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate is [N-]=[N+]=NC1C2COC(O2)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)C1O.
What is the InChIKey of (4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate?
The InChIKey is PBWDIPUROKDAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O7/c14-17-16-9-8-5-23-12(25-8)10(11(9)19)15-13(20)24-7-3-1-6(2-4-7)18(21)22/h1-4,8-12,19H,5H2,(H,15,20).
What are the key properties of (4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate?
(4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate has a molecular weight of 351.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate is sourced from PubChem (CID 6613471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).