2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid

C18H13Cl2N3O2 — CID 169367984

IUPAC2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid
SMILESN/C(CCl)=N/c1cccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C18H13Cl2N3O2/c19-9-17(21)22-12-3-1-2-10(6-12)16-8-14(18(24)25)13-7-11(20)4-5-15(13)23-16/h1-8H,9H2,(H2,21,22)(H,24,25)
InChIKeyUCZTWYWONLCFDK-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.48
Rot. Bonds4

About 2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid

2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid (PubChem CID 169367984) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid
PubChem CID169367984
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid
SMILESN/C(CCl)=N/c1cccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C18H13Cl2N3O2/c19-9-17(21)22-12-3-1-2-10(6-12)16-8-14(18(24)25)13-7-11(20)4-5-15(13)23-16/h1-8H,9H2,(H2,21,22)(H,24,25)
InChIKeyUCZTWYWONLCFDK-UHFFFAOYSA-N
XLogP4.48
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(3-methylphenyl)quinoline-4-carboxylic acid
CID 3348265
6-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 3972728
6-chloro-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3789667
6-chloro-2-(4-fluorophenyl)quinoline-4-carboxylic acid
CID 3899945
6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid
CID 169334493
2-(3-bromophenyl)-7-chloroquinoline-4-carboxylic acid
CID 63462811
6-chloro-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 625807
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
6-chloro-2-(3-chloro-4-methoxyphenyl)quinoline-4-carboxylic acid
CID 3321960
2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide
CID 169367803
2-(2-aminoethyl)-6-chloroquinoline-4-carboxylic acid
CID 84634019
2-(3-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 3536626

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid?
The IUPAC name of 2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid (CID 169367984) is 2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid is N/C(CCl)=N/c1cccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)c1.
What is the InChIKey of 2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid?
The InChIKey is UCZTWYWONLCFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c19-9-17(21)22-12-3-1-2-10(6-12)16-8-14(18(24)25)13-7-11(20)4-5-15(13)23-16/h1-8H,9H2,(H2,21,22)(H,24,25).
What are the key properties of 2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid?
2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid has a molecular weight of 374.23 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid is sourced from PubChem (CID 169367984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).