N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide

C18H18ClN3O4 — CID 108502372

IUPACN-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide
SMILESCCCCc1ccc(NC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c1-2-3-4-12-5-7-13(8-6-12)20-17(23)18(24)21-16-11-14(22(25)26)9-10-15(16)19/h5-11H,2-4H2,1H3,(H,20,23)(H,21,24)
InChIKeyBOCNCNDEKYQIBX-UHFFFAOYSA-N
MW375.81 g/mol
LogP4.17
Rot. Bonds6

About N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide

N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide (PubChem CID 108502372) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide
PubChem CID108502372
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC NameN-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide
SMILESCCCCc1ccc(NC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c1-2-3-4-12-5-7-13(8-6-12)20-17(23)18(24)21-16-11-14(22(25)26)9-10-15(16)19/h5-11H,2-4H2,1H3,(H,20,23)(H,21,24)
InChIKeyBOCNCNDEKYQIBX-UHFFFAOYSA-N
XLogP4.17
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea
CID 9160465
N'-(2,5-dichlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108500936
N'-(2-chloro-5-nitrophenyl)-N-(4-sulfamoylphenyl)oxamide
CID 108508659
N-(4-butylphenyl)-2-(2,4-dinitrophenyl)acetamide
CID 3515824
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
CID 17257251
N-(2-chloro-5-nitrophenyl)-4-ethylbenzamide
CID 17102145
N-(4-butylphenyl)-2-(4-nitroanilino)acetamide
CID 9082113
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 108506355
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxyphenyl)oxamide
CID 108513447
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide?
The IUPAC name of N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide (CID 108502372) is N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide.
What is the SMILES notation for N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide?
The canonical SMILES for N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide is CCCCc1ccc(NC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide?
The InChIKey is BOCNCNDEKYQIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-2-3-4-12-5-7-13(8-6-12)20-17(23)18(24)21-16-11-14(22(25)26)9-10-15(16)19/h5-11H,2-4H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide?
N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide has a molecular weight of 375.81 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide is sourced from PubChem (CID 108502372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).