2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one

C13H13NO3 — CID 169352425

IUPAC2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one
SMILESCCC1(C)CC(=O)c2cc(N=C=O)ccc2O1
InChIInChI=1S/C13H13NO3/c1-3-13(2)7-11(16)10-6-9(14-8-15)4-5-12(10)17-13/h4-6H,3,7H2,1-2H3
InChIKeyJLRNAZJABWLCJC-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.79
Rot. Bonds2

About 2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one

2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one (PubChem CID 169352425) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one
PubChem CID169352425
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one
SMILESCCC1(C)CC(=O)c2cc(N=C=O)ccc2O1
InChIInChI=1S/C13H13NO3/c1-3-13(2)7-11(16)10-6-9(14-8-15)4-5-12(10)17-13/h4-6H,3,7H2,1-2H3
InChIKeyJLRNAZJABWLCJC-UHFFFAOYSA-N
XLogP2.79
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-ethyl-2-methyl-3H-chromen-4-one
CID 25417253
2-ethyl-6-methoxy-2-methyl-3H-chromen-4-one
CID 114673827
3-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)-1,1-bis(2-hydroxyethyl)urea
CID 74239202
6-methoxy-2-methyl-2-propyl-3H-chromen-4-one
CID 114673953
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 102064909
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 162851495
6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 169352784
2-(cyclopropylmethyl)-6-fluoro-2-methyl-3H-chromen-4-one
CID 114672007
2-(6-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)acetic acid
CID 82019251
2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one
CID 114673541
2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid
CID 82019255
methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate
CID 168546335

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one?
The IUPAC name of 2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one (CID 169352425) is 2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one.
What is the SMILES notation for 2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one?
The canonical SMILES for 2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one is CCC1(C)CC(=O)c2cc(N=C=O)ccc2O1.
What is the InChIKey of 2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one?
The InChIKey is JLRNAZJABWLCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-13(2)7-11(16)10-6-9(14-8-15)4-5-12(10)17-13/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one?
2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one has a molecular weight of 231.25 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-isocyanato-2-methyl-3H-chromen-4-one is sourced from PubChem (CID 169352425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).