3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide

C12H15Cl2N3O4 — CID 62100169

IUPAC3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide
SMILESCC(C)NC(COc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(N)=O
InChIInChI=1S/C12H15Cl2N3O4/c1-6(2)16-10(12(15)18)5-21-11-8(13)3-7(17(19)20)4-9(11)14/h3-4,6,10,16H,5H2,1-2H3,(H2,15,18)
InChIKeySDWFIIWDLPDNOM-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.13
Rot. Bonds7

About 3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide

3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide (PubChem CID 62100169) has the molecular formula C12H15Cl2N3O4 and a molecular weight of 336.18 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide
PubChem CID62100169
Molecular FormulaC12H15Cl2N3O4
Molecular Weight336.18 g/mol
Exact Mass335.04
IUPAC Name3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide
SMILESCC(C)NC(COc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(N)=O
InChIInChI=1S/C12H15Cl2N3O4/c1-6(2)16-10(12(15)18)5-21-11-8(13)3-7(17(19)20)4-9(11)14/h3-4,6,10,16H,5H2,1-2H3,(H2,15,18)
InChIKeySDWFIIWDLPDNOM-UHFFFAOYSA-N
XLogP2.13
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.13
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

3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 103589397
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
CID 63991592
methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63035666
1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 115476077
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
4-(2,6-dichloro-4-nitrophenoxy)butanehydrazide
CID 63569444
1-cyclopentyl-2-(2,6-dichloro-4-nitrophenoxy)ethanone
CID 104752005
(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide
CID 102502036
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432
acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
CID 162332755
3-(2,6-dichloro-4-nitroanilino)butanamide
CID 104917716

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide?
The IUPAC name of 3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide (CID 62100169) is 3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide.
What is the SMILES notation for 3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide?
The canonical SMILES for 3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide is CC(C)NC(COc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(N)=O.
What is the InChIKey of 3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide?
The InChIKey is SDWFIIWDLPDNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O4/c1-6(2)16-10(12(15)18)5-21-11-8(13)3-7(17(19)20)4-9(11)14/h3-4,6,10,16H,5H2,1-2H3,(H2,15,18).
What are the key properties of 3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide?
3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide has a molecular weight of 336.18 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide is sourced from PubChem (CID 62100169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).