N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide

C13H12ClN3O4 — CID 51298851

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)no1
InChIInChI=1S/C13H12ClN3O4/c1-8-5-12(15-21-8)13(18)16(2)7-9-6-10(17(19)20)3-4-11(9)14/h3-6H,7H2,1-2H3
InChIKeyBEPYRNKDNVHDSG-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.82
Rot. Bonds4

About N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide

N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide (PubChem CID 51298851) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
PubChem CID51298851
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)no1
InChIInChI=1S/C13H12ClN3O4/c1-8-5-12(15-21-8)13(18)16(2)7-9-6-10(17(19)20)3-4-11(9)14/h3-6H,7H2,1-2H3
InChIKeyBEPYRNKDNVHDSG-UHFFFAOYSA-N
XLogP2.82
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
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-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethylfuran-2-carboxamide
CID 51298848
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
CID 78825891
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(2-chloro-5-nitrophenyl)methyl]-2-(dimethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 75396466
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
CID 86914869
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 51298245
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119696278
5-acetamido-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 18144110
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16962912

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide (CID 51298851) is N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)no1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide?
The InChIKey is BEPYRNKDNVHDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-8-5-12(15-21-8)13(18)16(2)7-9-6-10(17(19)20)3-4-11(9)14/h3-6H,7H2,1-2H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide?
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 51298851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).