N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione

C22H19ClN4O4 — CID 145483347

IUPACN'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione
SMILESCCc1cc2cccc(Cl)c2nc1C(=O)NNC(C)=O.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C14H14ClN3O2.C8H5NO2/c1-3-9-7-10-5-4-6-11(15)12(10)16-13(9)14(20)18-17-8(2)19;10-7-5-3-1-2-4-6(5)8(11)9-7/h4-7H,3H2,1-2H3,(H,17,19)(H,18,20);1-4H,(H,9,10,11)
InChIKeyNIFOMXISVYMWKM-UHFFFAOYSA-N
MW438.87 g/mol
LogP2.80
Rot. Bonds2

About N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione

N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione (PubChem CID 145483347) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione.

Molecular Properties

Compound NameN'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione
PubChem CID145483347
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC NameN'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione
SMILESCCc1cc2cccc(Cl)c2nc1C(=O)NNC(C)=O.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C14H14ClN3O2.C8H5NO2/c1-3-9-7-10-5-4-6-11(15)12(10)16-13(9)14(20)18-17-8(2)19;10-7-5-3-1-2-4-6(5)8(11)9-7/h4-7H,3H2,1-2H3,(H,17,19)(H,18,20);1-4H,(H,9,10,11)
InChIKeyNIFOMXISVYMWKM-UHFFFAOYSA-N
XLogP2.80
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione?
The IUPAC name of N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione (CID 145483347) is N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione.
What is the SMILES notation for N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione?
The canonical SMILES for N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione is CCc1cc2cccc(Cl)c2nc1C(=O)NNC(C)=O.O=C1NC(=O)c2ccccc21.
What is the InChIKey of N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione?
The InChIKey is NIFOMXISVYMWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2.C8H5NO2/c1-3-9-7-10-5-4-6-11(15)12(10)16-13(9)14(20)18-17-8(2)19;10-7-5-3-1-2-4-6(5)8(11)9-7/h4-7H,3H2,1-2H3,(H,17,19)(H,18,20);1-4H,(H,9,10,11).
What are the key properties of N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione?
N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione has a molecular weight of 438.87 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-8-chloro-3-ethylquinoline-2-carbohydrazide;isoindole-1,3-dione is sourced from PubChem (CID 145483347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).