(4,5-dimethoxy-2-nitrophenyl)-phenylmethanone

C15H13NO5 — CID 745169

IUPAC(4,5-dimethoxy-2-nitrophenyl)-phenylmethanone
SMILESCOc1cc(C(=O)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H13NO5/c1-20-13-8-11(12(16(18)19)9-14(13)21-2)15(17)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyARJGOBXJJWDHFB-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.84
Rot. Bonds5

About (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone

(4,5-dimethoxy-2-nitrophenyl)-phenylmethanone (PubChem CID 745169) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-phenylmethanone
PubChem CID745169
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-phenylmethanone
SMILESCOc1cc(C(=O)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H13NO5/c1-20-13-8-11(12(16(18)19)9-14(13)21-2)15(17)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyARJGOBXJJWDHFB-UHFFFAOYSA-N
XLogP2.84
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.84
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'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone (CID 745169) is (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone is COc1cc(C(=O)c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone?
The InChIKey is ARJGOBXJJWDHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-13-8-11(12(16(18)19)9-14(13)21-2)15(17)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone?
(4,5-dimethoxy-2-nitrophenyl)-phenylmethanone has a molecular weight of 287.27 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 745169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).