(2-nitro-1-benzofuran-7-yl) acetate

C10H7NO5 — CID 13400712

IUPAC(2-nitro-1-benzofuran-7-yl) acetate
SMILESCC(=O)Oc1cccc2cc([N+](=O)[O-])oc12
InChIInChI=1S/C10H7NO5/c1-6(12)15-8-4-2-3-7-5-9(11(13)14)16-10(7)8/h2-5H,1H3
InChIKeyLJZLUOLLINNKRV-UHFFFAOYSA-N
MW221.17 g/mol
LogP2.27
Rot. Bonds2

About (2-nitro-1-benzofuran-7-yl) acetate

(2-nitro-1-benzofuran-7-yl) acetate (PubChem CID 13400712) has the molecular formula C10H7NO5 and a molecular weight of 221.17 g/mol. Its IUPAC name is (2-nitro-1-benzofuran-7-yl) acetate.

Molecular Properties

Compound Name(2-nitro-1-benzofuran-7-yl) acetate
PubChem CID13400712
Molecular FormulaC10H7NO5
Molecular Weight221.17 g/mol
Exact Mass221.03
IUPAC Name(2-nitro-1-benzofuran-7-yl) acetate
SMILESCC(=O)Oc1cccc2cc([N+](=O)[O-])oc12
InChIInChI=1S/C10H7NO5/c1-6(12)15-8-4-2-3-7-5-9(11(13)14)16-10(7)8/h2-5H,1H3
InChIKeyLJZLUOLLINNKRV-UHFFFAOYSA-N
XLogP2.27
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-hexoxy-2-nitro-1-benzofuran
CID 71444466
(8-nitro-2-oxo-1H-quinolin-3-yl) acetate
CID 13419757
(2-chloro-3-nitrophenyl) acetate
CID 70379964
(7-methylnaphthalen-1-yl) acetate
CID 14143437
5-bromo-7-methoxy-2-nitro-1-benzofuran
CID 71444459
nitro 2-acetyloxy-6-nitrobenzoate
CID 91533909
2-acetyloxy-6-nitrooxybenzoic acid
CID 174409758
(7-hydroxynaphthalen-1-yl) acetate
CID 130034551
(6-methylnaphthalen-1-yl) acetate
CID 14143439
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 8830605
3-acetyl-8-ethoxychromen-2-one
CID 3266617
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470

Frequently Asked Questions

What is the IUPAC name of (2-nitro-1-benzofuran-7-yl) acetate?
The IUPAC name of (2-nitro-1-benzofuran-7-yl) acetate (CID 13400712) is (2-nitro-1-benzofuran-7-yl) acetate.
What is the SMILES notation for (2-nitro-1-benzofuran-7-yl) acetate?
The canonical SMILES for (2-nitro-1-benzofuran-7-yl) acetate is CC(=O)Oc1cccc2cc([N+](=O)[O-])oc12.
What is the InChIKey of (2-nitro-1-benzofuran-7-yl) acetate?
The InChIKey is LJZLUOLLINNKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5/c1-6(12)15-8-4-2-3-7-5-9(11(13)14)16-10(7)8/h2-5H,1H3.
What are the key properties of (2-nitro-1-benzofuran-7-yl) acetate?
(2-nitro-1-benzofuran-7-yl) acetate has a molecular weight of 221.17 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-benzofuran-7-yl) acetate is sourced from PubChem (CID 13400712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).