N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide

C12H16N4O2 — CID 77038548

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NC(C(N)=NO)C1CC1
InChIInChI=1S/C12H16N4O2/c1-7-3-2-6-14-9(7)12(17)15-10(8-4-5-8)11(13)16-18/h2-3,6,8,10,18H,4-5H2,1H3,(H2,13,16)(H,15,17)
InChIKeyXNTOGCOZOQVAGC-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.64
Rot. Bonds4

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide (PubChem CID 77038548) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide
PubChem CID77038548
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NC(C(N)=NO)C1CC1
InChIInChI=1S/C12H16N4O2/c1-7-3-2-6-14-9(7)12(17)15-10(8-4-5-8)11(13)16-18/h2-3,6,8,10,18H,4-5H2,1H3,(H2,13,16)(H,15,17)
InChIKeyXNTOGCOZOQVAGC-UHFFFAOYSA-N
XLogP0.64
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.64
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide (CID 77038548) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide is Cc1cccnc1C(=O)NC(C(N)=NO)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide?
The InChIKey is XNTOGCOZOQVAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7-3-2-6-14-9(7)12(17)15-10(8-4-5-8)11(13)16-18/h2-3,6,8,10,18H,4-5H2,1H3,(H2,13,16)(H,15,17).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide has a molecular weight of 248.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 77038548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).