1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C19H16Cl2N2O3 — CID 5277013

IUPAC1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESNCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C19H16Cl2N2O3/c20-15-3-1-2-12(17(15)21)8-11-4-5-16-13(9-11)18(24)14(19(25)26)10-23(16)7-6-22/h1-5,9-10H,6-8,22H2,(H,25,26)
InChIKeyDWJZYCRBKJQBIA-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.56
Rot. Bonds5

About 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277013) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID5277013
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESNCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C19H16Cl2N2O3/c20-15-3-1-2-12(17(15)21)8-11-4-5-16-13(9-11)18(24)14(19(25)26)10-23(16)7-6-22/h1-5,9-10H,6-8,22H2,(H,25,26)
InChIKeyDWJZYCRBKJQBIA-UHFFFAOYSA-N
XLogP3.56
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 5277013) is 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is NCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DWJZYCRBKJQBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c20-15-3-1-2-12(17(15)21)8-11-4-5-16-13(9-11)18(24)14(19(25)26)10-23(16)7-6-22/h1-5,9-10H,6-8,22H2,(H,25,26).
What are the key properties of 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 391.25 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).