5-(4-methyl-2-nitrophenoxy)pentanimidamide

C12H17N3O3 — CID 54965595

IUPAC5-(4-methyl-2-nitrophenoxy)pentanimidamide
SMILES[H]/N=C(\N)CCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-5-6-11(10(8-9)15(16)17)18-7-3-2-4-12(13)14/h5-6,8H,2-4,7H2,1H3,(H3,13,14)
InChIKeyXHRYXMWTGFUBQS-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.39
Rot. Bonds7

About 5-(4-methyl-2-nitrophenoxy)pentanimidamide

5-(4-methyl-2-nitrophenoxy)pentanimidamide (PubChem CID 54965595) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-(4-methyl-2-nitrophenoxy)pentanimidamide.

Molecular Properties

Compound Name5-(4-methyl-2-nitrophenoxy)pentanimidamide
PubChem CID54965595
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-(4-methyl-2-nitrophenoxy)pentanimidamide
SMILES[H]/N=C(\N)CCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-5-6-11(10(8-9)15(16)17)18-7-3-2-4-12(13)14/h5-6,8H,2-4,7H2,1H3,(H3,13,14)
InChIKeyXHRYXMWTGFUBQS-UHFFFAOYSA-N
XLogP2.39
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 54966230
N'-hydroxy-5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 109374785
5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
CID 62099014
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide
CID 62099013
4-(3-methyl-2-nitrophenoxy)butanimidamide
CID 54915665
N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2296570
2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
CID 161317064
5-methyl-2-(4-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 107930807
2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 65258216

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2-nitrophenoxy)pentanimidamide?
The IUPAC name of 5-(4-methyl-2-nitrophenoxy)pentanimidamide (CID 54965595) is 5-(4-methyl-2-nitrophenoxy)pentanimidamide.
What is the SMILES notation for 5-(4-methyl-2-nitrophenoxy)pentanimidamide?
The canonical SMILES for 5-(4-methyl-2-nitrophenoxy)pentanimidamide is [H]/N=C(\N)CCCCOc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methyl-2-nitrophenoxy)pentanimidamide?
The InChIKey is XHRYXMWTGFUBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-5-6-11(10(8-9)15(16)17)18-7-3-2-4-12(13)14/h5-6,8H,2-4,7H2,1H3,(H3,13,14).
What are the key properties of 5-(4-methyl-2-nitrophenoxy)pentanimidamide?
5-(4-methyl-2-nitrophenoxy)pentanimidamide has a molecular weight of 251.29 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2-nitrophenoxy)pentanimidamide is sourced from PubChem (CID 54965595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).