3-butyl-2-nitro-1-benzofuran

C12H13NO3 — CID 71501525

IUPAC3-butyl-2-nitro-1-benzofuran
SMILESCCCCc1c([N+](=O)[O-])oc2ccccc12
InChIInChI=1S/C12H13NO3/c1-2-3-6-10-9-7-4-5-8-11(9)16-12(10)13(14)15/h4-5,7-8H,2-3,6H2,1H3
InChIKeyGUHQXYLCINTMIO-UHFFFAOYSA-N
MW219.24 g/mol
LogP3.68
Rot. Bonds4

About 3-butyl-2-nitro-1-benzofuran

3-butyl-2-nitro-1-benzofuran (PubChem CID 71501525) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-butyl-2-nitro-1-benzofuran.

Molecular Properties

Compound Name3-butyl-2-nitro-1-benzofuran
PubChem CID71501525
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-butyl-2-nitro-1-benzofuran
SMILESCCCCc1c([N+](=O)[O-])oc2ccccc12
InChIInChI=1S/C12H13NO3/c1-2-3-6-10-9-7-4-5-8-11(9)16-12(10)13(14)15/h4-5,7-8H,2-3,6H2,1H3
InChIKeyGUHQXYLCINTMIO-UHFFFAOYSA-N
XLogP3.68
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 53.68
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

3-[(2-fluorophenyl)methyl]-2-nitro-1-benzofuran
CID 71501700
2-ethyl-3-pentyl-1-benzofuran
CID 70503240
(2-butyl-1-benzofuran-3-yl)methanamine
CID 43492779
9,10-dibutylanthracene
CID 605822
2-butyl-3-methylchromen-4-one
CID 174299593
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylpentan-3-amine
CID 106328362
2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
CID 44541529
(3-butyl-1-benzofuran-2-yl)-(4-methoxyphenyl)methanone
CID 160606304
9-butyl-10-methylanthracene
CID 22754688
ethyl 3-nitro-1-benzofuran-2-carboxylate
CID 154251885
4-[2-(2-butyl-1-benzofuran-3-yl)ethyl]phenol
CID 23445648
3-benzyl-2-pentyl-1-benzofuran
CID 101375097

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-nitro-1-benzofuran?
The IUPAC name of 3-butyl-2-nitro-1-benzofuran (CID 71501525) is 3-butyl-2-nitro-1-benzofuran.
What is the SMILES notation for 3-butyl-2-nitro-1-benzofuran?
The canonical SMILES for 3-butyl-2-nitro-1-benzofuran is CCCCc1c([N+](=O)[O-])oc2ccccc12.
What is the InChIKey of 3-butyl-2-nitro-1-benzofuran?
The InChIKey is GUHQXYLCINTMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-3-6-10-9-7-4-5-8-11(9)16-12(10)13(14)15/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 3-butyl-2-nitro-1-benzofuran?
3-butyl-2-nitro-1-benzofuran has a molecular weight of 219.24 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-nitro-1-benzofuran is sourced from PubChem (CID 71501525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).