N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide

C14H12ClN3O5 — CID 135716129

IUPACN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c(C)o1
InChIInChI=1S/C14H12ClN3O5/c1-7-3-11(8(2)23-7)14(20)17-16-6-9-4-10(15)5-12(13(9)19)18(21)22/h3-6,19H,1-2H3,(H,17,20)/b16-6+
InChIKeyOGLWVNGNXNHCJW-OMCISZLKSA-N
MW337.72 g/mol
LogP2.93
Rot. Bonds4

About N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide

N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide (PubChem CID 135716129) has the molecular formula C14H12ClN3O5 and a molecular weight of 337.72 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
PubChem CID135716129
Molecular FormulaC14H12ClN3O5
Molecular Weight337.72 g/mol
Exact Mass337.05
IUPAC NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c(C)o1
InChIInChI=1S/C14H12ClN3O5/c1-7-3-11(8(2)23-7)14(20)17-16-6-9-4-10(15)5-12(13(9)19)18(21)22/h3-6,19H,1-2H3,(H,17,20)/b16-6+
InChIKeyOGLWVNGNXNHCJW-OMCISZLKSA-N
XLogP2.93
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 8518521
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 135745467
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
N-[(2-chlorophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 760437
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723
4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171135932
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007
(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136718670
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957570
N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136868853
N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135472807

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide (CID 135716129) is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c(C)o1.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is OGLWVNGNXNHCJW-OMCISZLKSA-N. The full InChI is InChI=1S/C14H12ClN3O5/c1-7-3-11(8(2)23-7)14(20)17-16-6-9-4-10(15)5-12(13(9)19)18(21)22/h3-6,19H,1-2H3,(H,17,20)/b16-6+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide?
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 337.72 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 135716129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).