(3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate

C13H11NO4 — CID 151891341

IUPAC(3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(C)c(N)c(=O)oc2c1
InChIInChI=1S/C13H11NO4/c1-3-11(15)17-8-4-5-9-7(2)12(14)13(16)18-10(9)6-8/h3-6H,1,14H2,2H3
InChIKeySQULHHUOAGCZGC-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.78
Rot. Bonds2

About (3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate

(3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate (PubChem CID 151891341) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate
PubChem CID151891341
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(C)c(N)c(=O)oc2c1
InChIInChI=1S/C13H11NO4/c1-3-11(15)17-8-4-5-9-7(2)12(14)13(16)18-10(9)6-8/h3-6H,1,14H2,2H3
InChIKeySQULHHUOAGCZGC-UHFFFAOYSA-N
XLogP1.78
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate
CID 169238748
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
CID 23643937
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
3-amino-7-cyclohexyl-4-methylchromen-2-one
CID 121320509
3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
CID 166523791
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
CID 143523012
prop-2-enyl 2-(4-methyl-2-oxo-3-phenylchromen-7-yl)oxyacetate
CID 7198306
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
[4-(4,6-dimethyl-7-prop-2-enoyloxydibenzofuran-3-yl)phenyl] prop-2-enoate
CID 170034889
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate?
The IUPAC name of (3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate (CID 151891341) is (3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate.
What is the SMILES notation for (3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate?
The canonical SMILES for (3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate is C=CC(=O)Oc1ccc2c(C)c(N)c(=O)oc2c1.
What is the InChIKey of (3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate?
The InChIKey is SQULHHUOAGCZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-3-11(15)17-8-4-5-9-7(2)12(14)13(16)18-10(9)6-8/h3-6H,1,14H2,2H3.
What are the key properties of (3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate?
(3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate has a molecular weight of 245.23 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate is sourced from PubChem (CID 151891341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).