4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one

C6H7N3O2 — CID 135408715

IUPAC4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(/C=N/O)nc(=O)[nH]1
InChIInChI=1S/C6H7N3O2/c1-4-2-5(3-7-11)9-6(10)8-4/h2-3,11H,1H3,(H,8,9,10)/b7-3+
InChIKeyNTWNLPJRFQXHEX-XVNBXDOJSA-N
MW153.14 g/mol
LogP-0.11
Rot. Bonds1

About 4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one

4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 135408715) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one
PubChem CID135408715
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(/C=N/O)nc(=O)[nH]1
InChIInChI=1S/C6H7N3O2/c1-4-2-5(3-7-11)9-6(10)8-4/h2-3,11H,1H3,(H,8,9,10)/b7-3+
InChIKeyNTWNLPJRFQXHEX-XVNBXDOJSA-N
XLogP-0.11
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one (CID 135408715) is 4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(/C=N/O)nc(=O)[nH]1.
What is the InChIKey of 4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one?
The InChIKey is NTWNLPJRFQXHEX-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H7N3O2/c1-4-2-5(3-7-11)9-6(10)8-4/h2-3,11H,1H3,(H,8,9,10)/b7-3+.
What are the key properties of 4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one?
4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 153.14 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 135408715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).