6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one

C16H17NO3 — CID 123907391

IUPAC6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one
SMILESCC1(C)CCC2=C(O1)c1ccccc1C(=NCO)C2=O
InChIInChI=1S/C16H17NO3/c1-16(2)8-7-12-14(19)13(17-9-18)10-5-3-4-6-11(10)15(12)20-16/h3-6,18H,7-9H2,1-2H3
InChIKeyNQNXKBDEHAOZSS-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.31
Rot. Bonds1

About 6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one

6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one (PubChem CID 123907391) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one.

Molecular Properties

Compound Name6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one
PubChem CID123907391
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one
SMILESCC1(C)CCC2=C(O1)c1ccccc1C(=NCO)C2=O
InChIInChI=1S/C16H17NO3/c1-16(2)8-7-12-14(19)13(17-9-18)10-5-3-4-6-11(10)15(12)20-16/h3-6,18H,7-9H2,1-2H3
InChIKeyNQNXKBDEHAOZSS-UHFFFAOYSA-N
XLogP2.31
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one?
The IUPAC name of 6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one (CID 123907391) is 6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one.
What is the SMILES notation for 6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one?
The canonical SMILES for 6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one is CC1(C)CCC2=C(O1)c1ccccc1C(=NCO)C2=O.
What is the InChIKey of 6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one?
The InChIKey is NQNXKBDEHAOZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(2)8-7-12-14(19)13(17-9-18)10-5-3-4-6-11(10)15(12)20-16/h3-6,18H,7-9H2,1-2H3.
What are the key properties of 6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one?
6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one has a molecular weight of 271.32 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one is sourced from PubChem (CID 123907391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).