2-(3-methoxy-2-nitrophenyl)thiochromen-4-one

C16H11NO4S — CID 154714846

IUPAC2-(3-methoxy-2-nitrophenyl)thiochromen-4-one
SMILESCOc1cccc(-c2cc(=O)c3ccccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C16H11NO4S/c1-21-13-7-4-6-11(16(13)17(19)20)15-9-12(18)10-5-2-3-8-14(10)22-15/h2-9H,1H3
InChIKeyQRQGCGURUPLWBR-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.85
Rot. Bonds3

About 2-(3-methoxy-2-nitrophenyl)thiochromen-4-one

2-(3-methoxy-2-nitrophenyl)thiochromen-4-one (PubChem CID 154714846) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-(3-methoxy-2-nitrophenyl)thiochromen-4-one.

Molecular Properties

Compound Name2-(3-methoxy-2-nitrophenyl)thiochromen-4-one
PubChem CID154714846
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name2-(3-methoxy-2-nitrophenyl)thiochromen-4-one
SMILESCOc1cccc(-c2cc(=O)c3ccccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C16H11NO4S/c1-21-13-7-4-6-11(16(13)17(19)20)15-9-12(18)10-5-2-3-8-14(10)22-15/h2-9H,1H3
InChIKeyQRQGCGURUPLWBR-UHFFFAOYSA-N
XLogP3.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.85
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 2-(3-methoxy-2-nitrophenyl)thiochromen-4-one?
The IUPAC name of 2-(3-methoxy-2-nitrophenyl)thiochromen-4-one (CID 154714846) is 2-(3-methoxy-2-nitrophenyl)thiochromen-4-one.
What is the SMILES notation for 2-(3-methoxy-2-nitrophenyl)thiochromen-4-one?
The canonical SMILES for 2-(3-methoxy-2-nitrophenyl)thiochromen-4-one is COc1cccc(-c2cc(=O)c3ccccc3s2)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-2-nitrophenyl)thiochromen-4-one?
The InChIKey is QRQGCGURUPLWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c1-21-13-7-4-6-11(16(13)17(19)20)15-9-12(18)10-5-2-3-8-14(10)22-15/h2-9H,1H3.
What are the key properties of 2-(3-methoxy-2-nitrophenyl)thiochromen-4-one?
2-(3-methoxy-2-nitrophenyl)thiochromen-4-one has a molecular weight of 313.33 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2-nitrophenyl)thiochromen-4-one is sourced from PubChem (CID 154714846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).