nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate

C13H13NO5 — CID 174688984

IUPACnitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate
SMILESCC(C)Oc1ccc2c(c1)C=C(C(=O)ON=O)CO2
InChIInChI=1S/C13H13NO5/c1-8(2)18-11-3-4-12-9(6-11)5-10(7-17-12)13(15)19-14-16/h3-6,8H,7H2,1-2H3
InChIKeyUJNFNDVTKIUSRB-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.47
Rot. Bonds4

About nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate

nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate (PubChem CID 174688984) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namenitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate
PubChem CID174688984
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namenitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate
SMILESCC(C)Oc1ccc2c(c1)C=C(C(=O)ON=O)CO2
InChIInChI=1S/C13H13NO5/c1-8(2)18-11-3-4-12-9(6-11)5-10(7-17-12)13(15)19-14-16/h3-6,8H,7H2,1-2H3
InChIKeyUJNFNDVTKIUSRB-UHFFFAOYSA-N
XLogP2.47
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate?
The IUPAC name of nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate (CID 174688984) is nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate.
What is the SMILES notation for nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate?
The canonical SMILES for nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate is CC(C)Oc1ccc2c(c1)C=C(C(=O)ON=O)CO2.
What is the InChIKey of nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate?
The InChIKey is UJNFNDVTKIUSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-8(2)18-11-3-4-12-9(6-11)5-10(7-17-12)13(15)19-14-16/h3-6,8H,7H2,1-2H3.
What are the key properties of nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate?
nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 6-propan-2-yloxy-2H-chromene-3-carboxylate is sourced from PubChem (CID 174688984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).