N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C17H15ClN4O5 — CID 78796795

IUPACN-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCN(C)c1ccc(Cl)cc1NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H15ClN4O5/c1-20(2)13-5-3-10(18)7-12(13)19-16(23)9-21-14-6-4-11(22(25)26)8-15(14)27-17(21)24/h3-8H,9H2,1-2H3,(H,19,23)
InChIKeyPMOFMQDGPPDTMP-UHFFFAOYSA-N
MW390.78 g/mol
LogP2.86
Rot. Bonds5

About N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 78796795) has the molecular formula C17H15ClN4O5 and a molecular weight of 390.78 g/mol. Its IUPAC name is N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID78796795
Molecular FormulaC17H15ClN4O5
Molecular Weight390.78 g/mol
Exact Mass390.07
IUPAC NameN-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCN(C)c1ccc(Cl)cc1NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H15ClN4O5/c1-20(2)13-5-3-10(18)7-12(13)19-16(23)9-21-14-6-4-11(22(25)26)8-15(14)27-17(21)24/h3-8H,9H2,1-2H3,(H,19,23)
InChIKeyPMOFMQDGPPDTMP-UHFFFAOYSA-N
XLogP2.86
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55366052
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364460
N-(2,4-difluorophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9408977
N-[1-(2,4-dichlorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364629
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]propanamide
CID 16565987
N-(2-chloro-4-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886699
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
N-(2-fluoro-5-nitrophenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353920
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 134044678

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 78796795) is N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is CN(C)c1ccc(Cl)cc1NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is PMOFMQDGPPDTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5/c1-20(2)13-5-3-10(18)7-12(13)19-16(23)9-21-14-6-4-11(22(25)26)8-15(14)27-17(21)24/h3-8H,9H2,1-2H3,(H,19,23).
What are the key properties of N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 390.78 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 78796795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).