(4-formyl-2-oxo-1H-quinolin-7-yl) acetate

C12H9NO4 — CID 12062161

IUPAC(4-formyl-2-oxo-1H-quinolin-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(C=O)cc(=O)[nH]c2c1
InChIInChI=1S/C12H9NO4/c1-7(15)17-9-2-3-10-8(6-14)4-12(16)13-11(10)5-9/h2-6H,1H3,(H,13,16)
InChIKeyFTDLWKRFNLBVQX-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.27
Rot. Bonds2

About (4-formyl-2-oxo-1H-quinolin-7-yl) acetate

(4-formyl-2-oxo-1H-quinolin-7-yl) acetate (PubChem CID 12062161) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is (4-formyl-2-oxo-1H-quinolin-7-yl) acetate.

Molecular Properties

Compound Name(4-formyl-2-oxo-1H-quinolin-7-yl) acetate
PubChem CID12062161
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name(4-formyl-2-oxo-1H-quinolin-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(C=O)cc(=O)[nH]c2c1
InChIInChI=1S/C12H9NO4/c1-7(15)17-9-2-3-10-8(6-14)4-12(16)13-11(10)5-9/h2-6H,1H3,(H,13,16)
InChIKeyFTDLWKRFNLBVQX-UHFFFAOYSA-N
XLogP1.27
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2-oxo-1H-quinoline-5-carbaldehyde
CID 88867586
(3-formyl-2H-indazol-5-yl) acetate
CID 86682047
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
(3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate
CID 46907086
5-acetyloxy-2-formylbenzoic acid
CID 23035901
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
(2-oxo-3H-1,3-benzoxazol-5-yl) acetate
CID 175493063
(2-formyl-1-oxobenzo[f]chromen-9-yl) acetate
CID 13051038
(2-oxo-1H-pyridin-4-yl) acetate
CID 13163112
7-ethoxy-4-methyl-1H-quinolin-2-one
CID 121226556
2,5-diacetyloxy-3-formylbenzoic acid
CID 166732059
triphenylen-2-yl acetate;hydrochloride
CID 142787711

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-oxo-1H-quinolin-7-yl) acetate?
The IUPAC name of (4-formyl-2-oxo-1H-quinolin-7-yl) acetate (CID 12062161) is (4-formyl-2-oxo-1H-quinolin-7-yl) acetate.
What is the SMILES notation for (4-formyl-2-oxo-1H-quinolin-7-yl) acetate?
The canonical SMILES for (4-formyl-2-oxo-1H-quinolin-7-yl) acetate is CC(=O)Oc1ccc2c(C=O)cc(=O)[nH]c2c1.
What is the InChIKey of (4-formyl-2-oxo-1H-quinolin-7-yl) acetate?
The InChIKey is FTDLWKRFNLBVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-7(15)17-9-2-3-10-8(6-14)4-12(16)13-11(10)5-9/h2-6H,1H3,(H,13,16).
What are the key properties of (4-formyl-2-oxo-1H-quinolin-7-yl) acetate?
(4-formyl-2-oxo-1H-quinolin-7-yl) acetate has a molecular weight of 231.21 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-oxo-1H-quinolin-7-yl) acetate is sourced from PubChem (CID 12062161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).