N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide

C13H12ClN3O4 — CID 107857357

IUPACN-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide
SMILESN#CC1(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C13H12ClN3O4/c14-9-1-2-11(17(19)20)10(7-9)16-12(18)13(8-15)3-5-21-6-4-13/h1-2,7H,3-6H2,(H,16,18)
InChIKeyYTAKPSMIWKEOLJ-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.51
Rot. Bonds3

About N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide

N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide (PubChem CID 107857357) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide
PubChem CID107857357
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC NameN-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide
SMILESN#CC1(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C13H12ClN3O4/c14-9-1-2-11(17(19)20)10(7-9)16-12(18)13(8-15)3-5-21-6-4-13/h1-2,7H,3-6H2,(H,16,18)
InChIKeyYTAKPSMIWKEOLJ-UHFFFAOYSA-N
XLogP2.51
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide
CID 104880272
1-cyano-N-(2-nitrophenyl)cyclopentane-1-carboxamide
CID 103604334
N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63139685
1-cyano-N-(4-methyl-2-nitrophenyl)cyclopropane-1-carboxamide
CID 107857068
N-(5-chloro-2-nitrophenyl)-4-cyanobenzamide
CID 103601735
N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide
CID 78994923
1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
CID 103145506
3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
CID 64887931
1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344
1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584373
4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
4-(4-chlorobenzoyl)oxane-4-carbonitrile
CID 97035179

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide (CID 107857357) is N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide is N#CC1(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide?
The InChIKey is YTAKPSMIWKEOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c14-9-1-2-11(17(19)20)10(7-9)16-12(18)13(8-15)3-5-21-6-4-13/h1-2,7H,3-6H2,(H,16,18).
What are the key properties of N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide?
N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide is sourced from PubChem (CID 107857357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).