(2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate

C17H12N2O7 — CID 169352986

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate
SMILESCc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N=C=O)ccc12
InChIInChI=1S/C17H12N2O7/c1-9-11-3-2-10(18-8-20)6-13(11)25-17(24)12(9)7-16(23)26-19-14(21)4-5-15(19)22/h2-3,6H,4-5,7H2,1H3
InChIKeyUXELRAXUTDTOEU-UHFFFAOYSA-N
MW356.29 g/mol
LogP1.22
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate

(2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate (PubChem CID 169352986) has the molecular formula C17H12N2O7 and a molecular weight of 356.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate
PubChem CID169352986
Molecular FormulaC17H12N2O7
Molecular Weight356.29 g/mol
Exact Mass356.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate
SMILESCc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N=C=O)ccc12
InChIInChI=1S/C17H12N2O7/c1-9-11-3-2-10(18-8-20)6-13(11)25-17(24)12(9)7-16(23)26-19-14(21)4-5-15(19)22/h2-3,6H,4-5,7H2,1H3
InChIKeyUXELRAXUTDTOEU-UHFFFAOYSA-N
XLogP1.22
TPSA123.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate
CID 168521162
(2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate
CID 122576690
(2-oxopyrrolidin-1-yl) 2-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]acetate
CID 135134930
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
CID 1307141
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate (CID 169352986) is (2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate is Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N=C=O)ccc12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate?
The InChIKey is UXELRAXUTDTOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O7/c1-9-11-3-2-10(18-8-20)6-13(11)25-17(24)12(9)7-16(23)26-19-14(21)4-5-15(19)22/h2-3,6H,4-5,7H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate?
(2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate has a molecular weight of 356.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 169352986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).