3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide

C11H15N3O3 — CID 62099013

IUPAC3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide
SMILES[H]/N=C(\N)CCOc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3/c1-7-5-8(2)11(9(6-7)14(15)16)17-4-3-10(12)13/h5-6H,3-4H2,1-2H3,(H3,12,13)
InChIKeyZHJHWUPVZUITPC-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.92
Rot. Bonds5

About 3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide

3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide (PubChem CID 62099013) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide.

Molecular Properties

Compound Name3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide
PubChem CID62099013
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide
SMILES[H]/N=C(\N)CCOc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3/c1-7-5-8(2)11(9(6-7)14(15)16)17-4-3-10(12)13/h5-6H,3-4H2,1-2H3,(H3,12,13)
InChIKeyZHJHWUPVZUITPC-UHFFFAOYSA-N
XLogP1.92
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
CID 62099014
4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 65251788
4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
CID 55037393
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 54966230
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 66220832
2-(2,4,6-trimethylphenoxy)ethanimidamide;hydrochloride
CID 134110059
2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
CID 62097689
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide?
The IUPAC name of 3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide (CID 62099013) is 3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide.
What is the SMILES notation for 3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide?
The canonical SMILES for 3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide is [H]/N=C(\N)CCOc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide?
The InChIKey is ZHJHWUPVZUITPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-7-5-8(2)11(9(6-7)14(15)16)17-4-3-10(12)13/h5-6H,3-4H2,1-2H3,(H3,12,13).
What are the key properties of 3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide?
3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide has a molecular weight of 237.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide is sourced from PubChem (CID 62099013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).