2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran

C16H23NO3 — CID 10826401

IUPAC2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran
SMILESCc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(C)C2C(C)C
InChIInChI=1S/C16H23NO3/c1-8(2)13-12-11(5)14(17(18)19)9(3)10(4)15(12)20-16(13,6)7/h8,13H,1-7H3
InChIKeyQITQGYQSFBTUQW-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.43
Rot. Bonds2

About 2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran

2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran (PubChem CID 10826401) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran.

Molecular Properties

Compound Name2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran
PubChem CID10826401
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran
SMILESCc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(C)C2C(C)C
InChIInChI=1S/C16H23NO3/c1-8(2)13-12-11(5)14(17(18)19)9(3)10(4)15(12)20-16(13,6)7/h8,13H,1-7H3
InChIKeyQITQGYQSFBTUQW-UHFFFAOYSA-N
XLogP4.43
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran?
The IUPAC name of 2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran (CID 10826401) is 2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran.
What is the SMILES notation for 2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran?
The canonical SMILES for 2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran is Cc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(C)C2C(C)C.
What is the InChIKey of 2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran?
The InChIKey is QITQGYQSFBTUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-8(2)13-12-11(5)14(17(18)19)9(3)10(4)15(12)20-16(13,6)7/h8,13H,1-7H3.
What are the key properties of 2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran?
2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran has a molecular weight of 277.36 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran is sourced from PubChem (CID 10826401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).