N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide

C17H12Cl2N4O — CID 67961378

IUPACN-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nccc(-c3cccc(Cl)c3Cl)c2c1
InChIInChI=1S/C17H12Cl2N4O/c18-13-3-1-2-11(15(13)19)10-6-7-22-14-5-4-9(8-12(10)14)16(24)23-17(20)21/h1-8H,(H4,20,21,23,24)
InChIKeyWXRUVANVVZABOC-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.62
Rot. Bonds2

About N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide

N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide (PubChem CID 67961378) has the molecular formula C17H12Cl2N4O and a molecular weight of 359.22 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide
PubChem CID67961378
Molecular FormulaC17H12Cl2N4O
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC NameN-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nccc(-c3cccc(Cl)c3Cl)c2c1
InChIInChI=1S/C17H12Cl2N4O/c18-13-3-1-2-11(15(13)19)10-6-7-22-14-5-4-9(8-12(10)14)16(24)23-17(20)21/h1-8H,(H4,20,21,23,24)
InChIKeyWXRUVANVVZABOC-UHFFFAOYSA-N
XLogP3.62
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-4-(2,6-dichlorophenyl)quinoline-6-carboxamide
CID 67961386
4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961379
4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961427
4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961380
N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide
CID 67961392
8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553503
4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide
CID 67961420
3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide
CID 67961452
N-(diaminomethylidene)-8-naphthalen-1-ylnaphthalene-2-carboxamide
CID 58553394
N-(diaminomethylidene)-8-(2-methyl-4-pyridinyl)naphthalene-2-carboxamide
CID 58553352
8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553229
8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553241

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide (CID 67961378) is N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide is NC(N)=NC(=O)c1ccc2nccc(-c3cccc(Cl)c3Cl)c2c1.
What is the InChIKey of N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide?
The InChIKey is WXRUVANVVZABOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O/c18-13-3-1-2-11(15(13)19)10-6-7-22-14-5-4-9(8-12(10)14)16(24)23-17(20)21/h1-8H,(H4,20,21,23,24).
What are the key properties of N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide?
N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide has a molecular weight of 359.22 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide is sourced from PubChem (CID 67961378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).