(7-amino-2-oxochromen-3-yl)methyl acetate

C12H11NO4 — CID 167106111

IUPAC(7-amino-2-oxochromen-3-yl)methyl acetate
SMILESCC(=O)OCc1cc2ccc(N)cc2oc1=O
InChIInChI=1S/C12H11NO4/c1-7(14)16-6-9-4-8-2-3-10(13)5-11(8)17-12(9)15/h2-5H,6,13H2,1H3
InChIKeyHFNVJZGOZARLAT-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.44
Rot. Bonds2

About (7-amino-2-oxochromen-3-yl)methyl acetate

(7-amino-2-oxochromen-3-yl)methyl acetate (PubChem CID 167106111) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (7-amino-2-oxochromen-3-yl)methyl acetate.

Molecular Properties

Compound Name(7-amino-2-oxochromen-3-yl)methyl acetate
PubChem CID167106111
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(7-amino-2-oxochromen-3-yl)methyl acetate
SMILESCC(=O)OCc1cc2ccc(N)cc2oc1=O
InChIInChI=1S/C12H11NO4/c1-7(14)16-6-9-4-8-2-3-10(13)5-11(8)17-12(9)15/h2-5H,6,13H2,1H3
InChIKeyHFNVJZGOZARLAT-UHFFFAOYSA-N
XLogP1.44
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

Phenyl 4-aminosalicylate
CID 8609
7-Amino-4-methylcoumarin
CID 92249
Damc
CID 6867
7-Diethylaminocoumarin
CID 88598
7-Amino-4-(trifluoromethyl)coumarin
CID 100641
2H-1-Benzopyran-3-carboxylic acid, 7-(diethylamino)-2-oxo-, ethyl ester
CID 120014
7-Diethylaminocoumarin-3-carboxylic acid
CID 659294
N-(3-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724184
7-(Diethylamino)-2-oxo-2H-chromene-3-carbaldehyde
CID 143191
2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl-
CID 120061
3-(4-Amino-2-methoxyphenyl)-2H-1-benzopyran-2-one
CID 736324
N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 927433

Frequently Asked Questions

What is the IUPAC name of (7-amino-2-oxochromen-3-yl)methyl acetate?
The IUPAC name of (7-amino-2-oxochromen-3-yl)methyl acetate (CID 167106111) is (7-amino-2-oxochromen-3-yl)methyl acetate.
What is the SMILES notation for (7-amino-2-oxochromen-3-yl)methyl acetate?
The canonical SMILES for (7-amino-2-oxochromen-3-yl)methyl acetate is CC(=O)OCc1cc2ccc(N)cc2oc1=O.
What is the InChIKey of (7-amino-2-oxochromen-3-yl)methyl acetate?
The InChIKey is HFNVJZGOZARLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7(14)16-6-9-4-8-2-3-10(13)5-11(8)17-12(9)15/h2-5H,6,13H2,1H3.
What are the key properties of (7-amino-2-oxochromen-3-yl)methyl acetate?
(7-amino-2-oxochromen-3-yl)methyl acetate has a molecular weight of 233.22 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-2-oxochromen-3-yl)methyl acetate is sourced from PubChem (CID 167106111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).