2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide

C13H17N3O3 — CID 65493184

IUPAC2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(COc2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C13H17N3O3/c1-9-2-3-10(16(17)18)6-11(9)19-8-13(4-5-13)7-12(14)15/h2-3,6H,4-5,7-8H2,1H3,(H3,14,15)
InChIKeyLUCBQJDIAQCSBR-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.39
Rot. Bonds6

About 2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide

2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide (PubChem CID 65493184) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound Name2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
PubChem CID65493184
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(COc2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C13H17N3O3/c1-9-2-3-10(16(17)18)6-11(9)19-8-13(4-5-13)7-12(14)15/h2-3,6H,4-5,7-8H2,1H3,(H3,14,15)
InChIKeyLUCBQJDIAQCSBR-UHFFFAOYSA-N
XLogP2.39
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.39
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

2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 103010460
2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65493595
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene
CID 65007790
2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 103010344
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535
2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65492145
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776
1-[(2-methyl-4-nitrophenoxy)methyl]cycloheptan-1-amine
CID 64548981
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-[1-[(5-methyl-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65495933

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
The IUPAC name of 2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide (CID 65493184) is 2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for 2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for 2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide is [H]/N=C(\N)CC1(COc2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of 2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
The InChIKey is LUCBQJDIAQCSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-2-3-10(16(17)18)6-11(9)19-8-13(4-5-13)7-12(14)15/h2-3,6H,4-5,7-8H2,1H3,(H3,14,15).
What are the key properties of 2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide has a molecular weight of 263.30 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 65493184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).