N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide

C18H12Cl2N4O5 — CID 54732624

IUPACN-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
SMILESCn1c(=O)c(C(=O)N/N=C/c2c(Cl)ccc([N+](=O)[O-])c2Cl)c(O)c2ccccc21
InChIInChI=1S/C18H12Cl2N4O5/c1-23-12-5-3-2-4-9(12)16(25)14(18(23)27)17(26)22-21-8-10-11(19)6-7-13(15(10)20)24(28)29/h2-8,25H,1H3,(H,22,26)/b21-8+
InChIKeyPJPWCXLJGLJWGR-ODCIPOBUSA-N
MW435.22 g/mol
LogP3.22
Rot. Bonds4

About N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide

N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide (PubChem CID 54732624) has the molecular formula C18H12Cl2N4O5 and a molecular weight of 435.22 g/mol. Its IUPAC name is N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
PubChem CID54732624
Molecular FormulaC18H12Cl2N4O5
Molecular Weight435.22 g/mol
Exact Mass434.02
IUPAC NameN-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
SMILESCn1c(=O)c(C(=O)N/N=C/c2c(Cl)ccc([N+](=O)[O-])c2Cl)c(O)c2ccccc21
InChIInChI=1S/C18H12Cl2N4O5/c1-23-12-5-3-2-4-9(12)16(25)14(18(23)27)17(26)22-21-8-10-11(19)6-7-13(15(10)20)24(28)29/h2-8,25H,1H3,(H,22,26)/b21-8+
InChIKeyPJPWCXLJGLJWGR-ODCIPOBUSA-N
XLogP3.22
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54724584
4-hydroxy-1-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688248
4-hydroxy-1-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688251
N-[(Z)-(3-chlorophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54677792
4-hydroxy-1-methyl-2-oxo-N-(pyridin-4-ylmethylideneamino)quinoline-3-carboxamide
CID 54694379
4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide
CID 171131422
4-hydroxy-1-methyl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]quinolin-2-one
CID 54698783
1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688249
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
CID 110506789
4-hydroxy-1-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]quinolin-2-one
CID 54698785
4-hydroxy-1-methyl-3-[(2-nitrophenyl)diazenyl]quinolin-2-one
CID 135666418
4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54676449

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide (CID 54732624) is N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide is Cn1c(=O)c(C(=O)N/N=C/c2c(Cl)ccc([N+](=O)[O-])c2Cl)c(O)c2ccccc21.
What is the InChIKey of N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide?
The InChIKey is PJPWCXLJGLJWGR-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H12Cl2N4O5/c1-23-12-5-3-2-4-9(12)16(25)14(18(23)27)17(26)22-21-8-10-11(19)6-7-13(15(10)20)24(28)29/h2-8,25H,1H3,(H,22,26)/b21-8+.
What are the key properties of N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide?
N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide has a molecular weight of 435.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54732624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).