cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone

C12H13NO4 — CID 55034030

IUPACcyclohepten-1-yl-(5-nitrofuran-2-yl)methanone
SMILESO=C(C1=CCCCCC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H13NO4/c14-12(9-5-3-1-2-4-6-9)10-7-8-11(17-10)13(15)16/h5,7-8H,1-4,6H2
InChIKeyRWKDPNHNVUATMT-UHFFFAOYSA-N
MW235.24 g/mol
LogP3.26
Rot. Bonds3

About cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone

cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone (PubChem CID 55034030) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Namecyclohepten-1-yl-(5-nitrofuran-2-yl)methanone
PubChem CID55034030
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namecyclohepten-1-yl-(5-nitrofuran-2-yl)methanone
SMILESO=C(C1=CCCCCC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H13NO4/c14-12(9-5-3-1-2-4-6-9)10-7-8-11(17-10)13(15)16/h5,7-8H,1-4,6H2
InChIKeyRWKDPNHNVUATMT-UHFFFAOYSA-N
XLogP3.26
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone?
The IUPAC name of cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone (CID 55034030) is cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone is O=C(C1=CCCCCC1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone?
The InChIKey is RWKDPNHNVUATMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-12(9-5-3-1-2-4-6-9)10-7-8-11(17-10)13(15)16/h5,7-8H,1-4,6H2.
What are the key properties of cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone?
cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone has a molecular weight of 235.24 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 55034030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).