2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan

C10H13NO3 — CID 115347684

IUPAC2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan
SMILESCc1ccc(/C=C(/C(C)C)[N+](=O)[O-])o1
InChIInChI=1S/C10H13NO3/c1-7(2)10(11(12)13)6-9-5-4-8(3)14-9/h4-7H,1-3H3/b10-6-
InChIKeyQJNZZKPKFINPFM-POHAHGRESA-N
MW195.22 g/mol
LogP2.86
Rot. Bonds3

About 2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan

2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan (PubChem CID 115347684) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan.

Molecular Properties

Compound Name2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan
PubChem CID115347684
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan
SMILESCc1ccc(/C=C(/C(C)C)[N+](=O)[O-])o1
InChIInChI=1S/C10H13NO3/c1-7(2)10(11(12)13)6-9-5-4-8(3)14-9/h4-7H,1-3H3/b10-6-
InChIKeyQJNZZKPKFINPFM-POHAHGRESA-N
XLogP2.86
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.86
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-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan?
The IUPAC name of 2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan (CID 115347684) is 2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan.
What is the SMILES notation for 2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan?
The canonical SMILES for 2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan is Cc1ccc(/C=C(/C(C)C)[N+](=O)[O-])o1.
What is the InChIKey of 2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan?
The InChIKey is QJNZZKPKFINPFM-POHAHGRESA-N. The full InChI is InChI=1S/C10H13NO3/c1-7(2)10(11(12)13)6-9-5-4-8(3)14-9/h4-7H,1-3H3/b10-6-.
What are the key properties of 2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan?
2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan has a molecular weight of 195.22 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan is sourced from PubChem (CID 115347684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).