5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran

C10H10ClNO3 — CID 134105834

IUPAC5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran
SMILESCC1(C)Cc2cc(Cl)cc([N+](=O)[O-])c2O1
InChIInChI=1S/C10H10ClNO3/c1-10(2)5-6-3-7(11)4-8(12(13)14)9(6)15-10/h3-4H,5H2,1-2H3
InChIKeyHQVBPOCDVAQJND-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.96
Rot. Bonds1

About 5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran

5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran (PubChem CID 134105834) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran.

Molecular Properties

Compound Name5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran
PubChem CID134105834
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran
SMILESCC1(C)Cc2cc(Cl)cc([N+](=O)[O-])c2O1
InChIInChI=1S/C10H10ClNO3/c1-10(2)5-6-3-7(11)4-8(12(13)14)9(6)15-10/h3-4H,5H2,1-2H3
InChIKeyHQVBPOCDVAQJND-UHFFFAOYSA-N
XLogP2.96
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,3-Dihydro-2,2-dimethyl-7-nitrobenzofuran
CID 83416
5-Chloro-7-nitro-2,3-dihydro-1-benzofuran
CID 18997244
2,3-Dihydro-2-methyl-7-nitrobenzofuran
CID 13535825
5-Chloro-2,3-dihydro-1-benzofuran-7-amine hydrochloride
CID 75422284
2,3-Dihydro-7-nitrobenzofuran
CID 12805949
5-Chloro-2,3-dihydro-1-benzofuran-7-amine
CID 18997265
4-fluoro-2,2-dimethyl-7-nitro-3H-1-benzofuran
CID 22404783
5-chloro-2,2-difluoro-7-nitro-3H-1-benzofuran-3-ol
CID 141761134
2-Nitro-4-chloro-6-methylanisole
CID 22997638
2-Methyl-7-nitro-2,3-dihydro-1-benzofuran
CID 139074841
4-Chloro-6-nitro-o-cresyl acetate
CID 5743869
4-Chloro-6-nitro-ocresyl propanoate
CID 44149803

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran?
The IUPAC name of 5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran (CID 134105834) is 5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran.
What is the SMILES notation for 5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran?
The canonical SMILES for 5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran is CC1(C)Cc2cc(Cl)cc([N+](=O)[O-])c2O1.
What is the InChIKey of 5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran?
The InChIKey is HQVBPOCDVAQJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-10(2)5-6-3-7(11)4-8(12(13)14)9(6)15-10/h3-4H,5H2,1-2H3.
What are the key properties of 5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran?
5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran has a molecular weight of 227.65 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran is sourced from PubChem (CID 134105834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).