methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate

C11H10ClNO5 — CID 134104073

IUPACmethyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1(C)Cc2cc(Cl)cc([N+](=O)[O-])c2O1
InChIInChI=1S/C11H10ClNO5/c1-11(10(14)17-2)5-6-3-7(12)4-8(13(15)16)9(6)18-11/h3-4H,5H2,1-2H3
InChIKeyNWCSVNXKDQKTCA-UHFFFAOYSA-N
MW271.66 g/mol
LogP2.11
Rot. Bonds2

About methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate

methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate (PubChem CID 134104073) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate
PubChem CID134104073
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Namemethyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1(C)Cc2cc(Cl)cc([N+](=O)[O-])c2O1
InChIInChI=1S/C11H10ClNO5/c1-11(10(14)17-2)5-6-3-7(12)4-8(13(15)16)9(6)18-11/h3-4H,5H2,1-2H3
InChIKeyNWCSVNXKDQKTCA-UHFFFAOYSA-N
XLogP2.11
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.11
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

7-bromo-5-chloro-2-methyl-3H-1-benzofuran-2-carboxylic acid
CID 162469817
methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate
CID 129284313
(5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride
CID 176973113
methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate
CID 134180396
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
CID 58294043
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran
CID 129284064
5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole
CID 82473617
6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4904536
2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane
CID 66335978

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate (CID 134104073) is methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate is COC(=O)C1(C)Cc2cc(Cl)cc([N+](=O)[O-])c2O1.
What is the InChIKey of methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate?
The InChIKey is NWCSVNXKDQKTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-11(10(14)17-2)5-6-3-7(12)4-8(13(15)16)9(6)18-11/h3-4H,5H2,1-2H3.
What are the key properties of methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate?
methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate has a molecular weight of 271.66 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 134104073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).