3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran

C10H8ClNO3 — CID 70199996

IUPAC3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran
SMILESCc1oc2c([N+](=O)[O-])cccc2c1CCl
InChIInChI=1S/C10H8ClNO3/c1-6-8(5-11)7-3-2-4-9(12(13)14)10(7)15-6/h2-4H,5H2,1H3
InChIKeyPVYCLHWGPHFAQR-UHFFFAOYSA-N
MW225.63 g/mol
LogP3.39
Rot. Bonds2

About 3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran

3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran (PubChem CID 70199996) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran.

Molecular Properties

Compound Name3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran
PubChem CID70199996
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran
SMILESCc1oc2c([N+](=O)[O-])cccc2c1CCl
InChIInChI=1S/C10H8ClNO3/c1-6-8(5-11)7-3-2-4-9(12(13)14)10(7)15-6/h2-4H,5H2,1H3
InChIKeyPVYCLHWGPHFAQR-UHFFFAOYSA-N
XLogP3.39
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-methyl-6-nitrodibenzofuran
CID 129136915
3-methyl-7-nitro-1-benzofuran
CID 10241335
4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine
CID 86753555
1-bromo-6-nitrodibenzofuran
CID 142427337
3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene
CID 69398684
2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol
CID 139752969
carbon dioxide;2-methyl-7-nitro-1-benzofuran
CID 159902776
1,5,9-trinitrotriphenylene
CID 86227277
8-nitro-2-(2H-tetrazol-5-yl)chromen-4-one;hydrochloride
CID 25007818
1-nitronaphthalene;hydrate
CID 174470741
2-(chloromethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131321722
2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid
CID 68975448

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran?
The IUPAC name of 3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran (CID 70199996) is 3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran.
What is the SMILES notation for 3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran?
The canonical SMILES for 3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran is Cc1oc2c([N+](=O)[O-])cccc2c1CCl.
What is the InChIKey of 3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran?
The InChIKey is PVYCLHWGPHFAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-6-8(5-11)7-3-2-4-9(12(13)14)10(7)15-6/h2-4H,5H2,1H3.
What are the key properties of 3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran?
3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran has a molecular weight of 225.63 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran is sourced from PubChem (CID 70199996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).