N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C19H18ClN3O6 — CID 55896284

IUPACN-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCCOc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H18ClN3O6/c1-2-7-28-16-5-3-12(20)8-14(16)21-18(24)10-22-15-9-13(23(26)27)4-6-17(15)29-11-19(22)25/h3-6,8-9H,2,7,10-11H2,1H3,(H,21,24)
InChIKeyOCJODRYHMONSCI-UHFFFAOYSA-N
MW419.82 g/mol
LogP3.40
Rot. Bonds7

About N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 55896284) has the molecular formula C19H18ClN3O6 and a molecular weight of 419.82 g/mol. Its IUPAC name is N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID55896284
Molecular FormulaC19H18ClN3O6
Molecular Weight419.82 g/mol
Exact Mass419.09
IUPAC NameN-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCCOc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H18ClN3O6/c1-2-7-28-16-5-3-12(20)8-14(16)21-18(24)10-22-15-9-13(23(26)27)4-6-17(15)29-11-19(22)25/h3-6,8-9H,2,7,10-11H2,1H3,(H,21,24)
InChIKeyOCJODRYHMONSCI-UHFFFAOYSA-N
XLogP3.40
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 9088291
N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55887556
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55985098
N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 119665506
N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 32814748
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 55896284) is N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CCCOc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is OCJODRYHMONSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6/c1-2-7-28-16-5-3-12(20)8-14(16)21-18(24)10-22-15-9-13(23(26)27)4-6-17(15)29-11-19(22)25/h3-6,8-9H,2,7,10-11H2,1H3,(H,21,24).
What are the key properties of N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 419.82 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 55896284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).