2-methyl-4,6-dinitro-1-benzofuran

C9H6N2O5 — CID 613702

IUPAC2-methyl-4,6-dinitro-1-benzofuran
SMILESCc1cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2o1
InChIInChI=1S/C9H6N2O5/c1-5-2-7-8(11(14)15)3-6(10(12)13)4-9(7)16-5/h2-4H,1H3
InChIKeyZHRXQQVBYKVWFQ-UHFFFAOYSA-N
MW222.16 g/mol
LogP2.56
Rot. Bonds2

About 2-methyl-4,6-dinitro-1-benzofuran

2-methyl-4,6-dinitro-1-benzofuran (PubChem CID 613702) has the molecular formula C9H6N2O5 and a molecular weight of 222.16 g/mol. Its IUPAC name is 2-methyl-4,6-dinitro-1-benzofuran.

Molecular Properties

Compound Name2-methyl-4,6-dinitro-1-benzofuran
PubChem CID613702
Molecular FormulaC9H6N2O5
Molecular Weight222.16 g/mol
Exact Mass222.03
IUPAC Name2-methyl-4,6-dinitro-1-benzofuran
SMILESCc1cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2o1
InChIInChI=1S/C9H6N2O5/c1-5-2-7-8(11(14)15)3-6(10(12)13)4-9(7)16-5/h2-4H,1H3
InChIKeyZHRXQQVBYKVWFQ-UHFFFAOYSA-N
XLogP2.56
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 52.56
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'}

Analyze 2-methyl-4,6-dinitro-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-nitro-1-benzofuran-4-amine
CID 23009702
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 87198165
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
azane;(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 173080701
2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol
CID 10959272
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
9-methyl-2,4,5,7-tetranitro-9H-fluorene
CID 88919207
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-dinitro-1-benzofuran?
The IUPAC name of 2-methyl-4,6-dinitro-1-benzofuran (CID 613702) is 2-methyl-4,6-dinitro-1-benzofuran.
What is the SMILES notation for 2-methyl-4,6-dinitro-1-benzofuran?
The canonical SMILES for 2-methyl-4,6-dinitro-1-benzofuran is Cc1cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2o1.
What is the InChIKey of 2-methyl-4,6-dinitro-1-benzofuran?
The InChIKey is ZHRXQQVBYKVWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O5/c1-5-2-7-8(11(14)15)3-6(10(12)13)4-9(7)16-5/h2-4H,1H3.
What are the key properties of 2-methyl-4,6-dinitro-1-benzofuran?
2-methyl-4,6-dinitro-1-benzofuran has a molecular weight of 222.16 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-dinitro-1-benzofuran is sourced from PubChem (CID 613702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).