3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide

C13H16ClN3O4 — CID 62113973

IUPAC3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide
SMILESCC(COc1ccc([N+](=O)[O-])c(Cl)c1)(NC1CC1)C(N)=O
InChIInChI=1S/C13H16ClN3O4/c1-13(12(15)18,16-8-2-3-8)7-21-9-4-5-11(17(19)20)10(14)6-9/h4-6,8,16H,2-3,7H2,1H3,(H2,15,18)
InChIKeyIAXJOFYVXBPOPM-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.62
Rot. Bonds7

About 3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide

3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide (PubChem CID 62113973) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide.

Molecular Properties

Compound Name3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide
PubChem CID62113973
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide
SMILESCC(COc1ccc([N+](=O)[O-])c(Cl)c1)(NC1CC1)C(N)=O
InChIInChI=1S/C13H16ClN3O4/c1-13(12(15)18,16-8-2-3-8)7-21-9-4-5-11(17(19)20)10(14)6-9/h4-6,8,16H,2-3,7H2,1H3,(H2,15,18)
InChIKeyIAXJOFYVXBPOPM-UHFFFAOYSA-N
XLogP1.62
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.62
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-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid
CID 62113628
1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 62112261
1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
CID 114496058
3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 107718559
2-(cyclopropylamino)-3-[3-(methoxymethyl)phenoxy]-2-methylpropanamide
CID 63984624
2-(3-chloro-4-nitrophenoxy)-N-cyclohexylacetamide
CID 78977054
2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
CID 63904601
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
CID 62113975
2-(3-chloro-4-nitrophenoxy)-N-(cyclopropylmethyl)acetamide
CID 47443106
2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide
CID 78924749
2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone
CID 115595147
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide?
The IUPAC name of 3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide (CID 62113973) is 3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide.
What is the SMILES notation for 3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide?
The canonical SMILES for 3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide is CC(COc1ccc([N+](=O)[O-])c(Cl)c1)(NC1CC1)C(N)=O.
What is the InChIKey of 3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide?
The InChIKey is IAXJOFYVXBPOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-13(12(15)18,16-8-2-3-8)7-21-9-4-5-11(17(19)20)10(14)6-9/h4-6,8,16H,2-3,7H2,1H3,(H2,15,18).
What are the key properties of 3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide?
3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide has a molecular weight of 313.74 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide is sourced from PubChem (CID 62113973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).