3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one

C14H13NO5 — CID 11033082

IUPAC3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one
SMILESCOC1=C(C(=O)c2ccccc2[N+](=O)[O-])C(=O)CCC1
InChIInChI=1S/C14H13NO5/c1-20-12-8-4-7-11(16)13(12)14(17)9-5-2-3-6-10(9)15(18)19/h2-3,5-6H,4,7-8H2,1H3
InChIKeyQINIUXGCZIPLAI-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.43
Rot. Bonds4

About 3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one

3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one (PubChem CID 11033082) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one
PubChem CID11033082
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one
SMILESCOC1=C(C(=O)c2ccccc2[N+](=O)[O-])C(=O)CCC1
InChIInChI=1S/C14H13NO5/c1-20-12-8-4-7-11(16)13(12)14(17)9-5-2-3-6-10(9)15(18)19/h2-3,5-6H,4,7-8H2,1H3
InChIKeyQINIUXGCZIPLAI-UHFFFAOYSA-N
XLogP2.43
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'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 3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one (CID 11033082) is 3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one is COC1=C(C(=O)c2ccccc2[N+](=O)[O-])C(=O)CCC1.
What is the InChIKey of 3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one?
The InChIKey is QINIUXGCZIPLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-20-12-8-4-7-11(16)13(12)14(17)9-5-2-3-6-10(9)15(18)19/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one?
3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one has a molecular weight of 275.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-nitrobenzoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11033082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).