methyl 7-nitro-1-benzofuran-3-carboxylate

C10H7NO5 — CID 119022533

IUPACmethyl 7-nitro-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1coc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C10H7NO5/c1-15-10(12)7-5-16-9-6(7)3-2-4-8(9)11(13)14/h2-5H,1H3
InChIKeyADFPNIUMQBJTRD-UHFFFAOYSA-N
MW221.17 g/mol
LogP2.13
Rot. Bonds2

About methyl 7-nitro-1-benzofuran-3-carboxylate

methyl 7-nitro-1-benzofuran-3-carboxylate (PubChem CID 119022533) has the molecular formula C10H7NO5 and a molecular weight of 221.17 g/mol. Its IUPAC name is methyl 7-nitro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-nitro-1-benzofuran-3-carboxylate
PubChem CID119022533
Molecular FormulaC10H7NO5
Molecular Weight221.17 g/mol
Exact Mass221.03
IUPAC Namemethyl 7-nitro-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1coc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C10H7NO5/c1-15-10(12)7-5-16-9-6(7)3-2-4-8(9)11(13)14/h2-5H,1H3
InChIKeyADFPNIUMQBJTRD-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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'}

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Related Compounds

3-methyl-7-nitro-1-benzofuran
CID 10241335
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351
methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate
CID 165353399
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
CID 2325346
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
methyl 3-methyl-5-nitroisoquinoline-1-carboxylate
CID 82572089
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 5-nitro-1-oxoisochromene-3-carboxylate
CID 139128739
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474

Frequently Asked Questions

What is the IUPAC name of methyl 7-nitro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 7-nitro-1-benzofuran-3-carboxylate (CID 119022533) is methyl 7-nitro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 7-nitro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 7-nitro-1-benzofuran-3-carboxylate is COC(=O)c1coc2c([N+](=O)[O-])cccc12.
What is the InChIKey of methyl 7-nitro-1-benzofuran-3-carboxylate?
The InChIKey is ADFPNIUMQBJTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5/c1-15-10(12)7-5-16-9-6(7)3-2-4-8(9)11(13)14/h2-5H,1H3.
What are the key properties of methyl 7-nitro-1-benzofuran-3-carboxylate?
methyl 7-nitro-1-benzofuran-3-carboxylate has a molecular weight of 221.17 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-nitro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 119022533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).