N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide

C12H13ClN4O5 — CID 108513563

IUPACN'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide
SMILESCC(=O)N(CCN)C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN4O5/c1-7(18)16(5-4-14)12(20)11(19)15-10-6-8(17(21)22)2-3-9(10)13/h2-3,6H,4-5,14H2,1H3,(H,15,19)
InChIKeyYAWPUNOMZPDPGH-UHFFFAOYSA-N
MW328.71 g/mol
LogP0.52
Rot. Bonds4

About N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide

N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide (PubChem CID 108513563) has the molecular formula C12H13ClN4O5 and a molecular weight of 328.71 g/mol. Its IUPAC name is N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide.

Molecular Properties

Compound NameN'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide
PubChem CID108513563
Molecular FormulaC12H13ClN4O5
Molecular Weight328.71 g/mol
Exact Mass328.06
IUPAC NameN'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide
SMILESCC(=O)N(CCN)C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN4O5/c1-7(18)16(5-4-14)12(20)11(19)15-10-6-8(17(21)22)2-3-9(10)13/h2-3,6H,4-5,14H2,1H3,(H,15,19)
InChIKeyYAWPUNOMZPDPGH-UHFFFAOYSA-N
XLogP0.52
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide
CID 65290513
N'-(2-chloro-5-nitrophenyl)-N-(2-fluorophenyl)oxamide
CID 108513456
2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide
CID 116675559
N-(2-chloro-5-nitrophenyl)-N'-(2,5-difluorophenyl)oxamide
CID 108513618
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(2-chloro-5-nitrophenyl)-N'-cyclohexyl-N'-methyloxamide
CID 108503669
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
CID 17257251
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylbutanamide
CID 79797811
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide?
The IUPAC name of N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide (CID 108513563) is N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide.
What is the SMILES notation for N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide?
The canonical SMILES for N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide is CC(=O)N(CCN)C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide?
The InChIKey is YAWPUNOMZPDPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O5/c1-7(18)16(5-4-14)12(20)11(19)15-10-6-8(17(21)22)2-3-9(10)13/h2-3,6H,4-5,14H2,1H3,(H,15,19).
What are the key properties of N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide?
N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide has a molecular weight of 328.71 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide is sourced from PubChem (CID 108513563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).