[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate

C11H9NO7 — CID 140985054

IUPAC[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc([N+](=O)[O-])cc1CC1=COCO1
InChIInChI=1S/C11H9NO7/c13-11(14)19-10-2-1-8(12(15)16)3-7(10)4-9-5-17-6-18-9/h1-3,5H,4,6H2,(H,13,14)
InChIKeyXKOYJVKHAMTZLK-UHFFFAOYSA-N
MW267.19 g/mol
LogP2.04
Rot. Bonds4

About [2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate

[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate (PubChem CID 140985054) has the molecular formula C11H9NO7 and a molecular weight of 267.19 g/mol. Its IUPAC name is [2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate
PubChem CID140985054
Molecular FormulaC11H9NO7
Molecular Weight267.19 g/mol
Exact Mass267.04
IUPAC Name[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc([N+](=O)[O-])cc1CC1=COCO1
InChIInChI=1S/C11H9NO7/c13-11(14)19-10-2-1-8(12(15)16)3-7(10)4-9-5-17-6-18-9/h1-3,5H,4,6H2,(H,13,14)
InChIKeyXKOYJVKHAMTZLK-UHFFFAOYSA-N
XLogP2.04
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 125470549
[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
CID 54424395
[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
CID 69331195
[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 90887971
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate
CID 122686175
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride
CID 141393691
bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate
CID 169274255
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate?
The IUPAC name of [2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate (CID 140985054) is [2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate is O=C(O)Oc1ccc([N+](=O)[O-])cc1CC1=COCO1.
What is the InChIKey of [2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate?
The InChIKey is XKOYJVKHAMTZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO7/c13-11(14)19-10-2-1-8(12(15)16)3-7(10)4-9-5-17-6-18-9/h1-3,5H,4,6H2,(H,13,14).
What are the key properties of [2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate?
[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate has a molecular weight of 267.19 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 140985054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).