2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide

C12H14ClN3O5 — CID 4216081

IUPAC2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14ClN3O5/c1-7(2)14-12(18)15-11(17)6-21-10-4-3-8(16(19)20)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,15,17,18)
InChIKeyRUKPBSTUDFWWRR-UHFFFAOYSA-N
MW315.71 g/mol
LogP1.86
Rot. Bonds5

About 2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide

2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 4216081) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID4216081
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14ClN3O5/c1-7(2)14-12(18)15-11(17)6-21-10-4-3-8(16(19)20)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,15,17,18)
InChIKeyRUKPBSTUDFWWRR-UHFFFAOYSA-N
XLogP1.86
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 51.86
H-Bond Donors ≤ 52
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

2-(2-chloro-4-nitrophenoxy)-N-(2-methylpropylcarbamoyl)acetamide
CID 7509223
2-(2-chloro-4-nitrophenoxy)-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8587936
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8587870
2-(2-chloro-4-nitrophenoxy)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 40708016
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7866101
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(2-chloro-4-nitrophenoxy)-N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7866088
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 7866109
(2R)-2-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 8587785
2-(2-chloro-4-nitrophenoxy)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 18192310
2-(2-chloro-4-nitrophenoxy)-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 7509267

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide (CID 4216081) is 2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is RUKPBSTUDFWWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5/c1-7(2)14-12(18)15-11(17)6-21-10-4-3-8(16(19)20)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,15,17,18).
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide?
2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 315.71 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 4216081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).