2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid

C15H15NO5 — CID 70029586

IUPAC2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid
SMILESCOC1(CC(=O)O)C=CC(c2ccccc2)C=C1[N+](=O)[O-]
InChIInChI=1S/C15H15NO5/c1-21-15(10-14(17)18)8-7-12(9-13(15)16(19)20)11-5-3-2-4-6-11/h2-9,12H,10H2,1H3,(H,17,18)
InChIKeyVZOUAWDOBIDTDM-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.36
Rot. Bonds5

About 2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid

2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid (PubChem CID 70029586) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid
PubChem CID70029586
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid
SMILESCOC1(CC(=O)O)C=CC(c2ccccc2)C=C1[N+](=O)[O-]
InChIInChI=1S/C15H15NO5/c1-21-15(10-14(17)18)8-7-12(9-13(15)16(19)20)11-5-3-2-4-6-11/h2-9,12H,10H2,1H3,(H,17,18)
InChIKeyVZOUAWDOBIDTDM-UHFFFAOYSA-N
XLogP2.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid?
The IUPAC name of 2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid (CID 70029586) is 2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid?
The canonical SMILES for 2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid is COC1(CC(=O)O)C=CC(c2ccccc2)C=C1[N+](=O)[O-].
What is the InChIKey of 2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid?
The InChIKey is VZOUAWDOBIDTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-21-15(10-14(17)18)8-7-12(9-13(15)16(19)20)11-5-3-2-4-6-11/h2-9,12H,10H2,1H3,(H,17,18).
What are the key properties of 2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid?
2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid has a molecular weight of 289.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid is sourced from PubChem (CID 70029586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).