(NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride

C9H14ClN3O2 — CID 135705519

IUPAC(NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC=CCOCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C9H13N3O2.ClH/c1-3-6-14-8-12-5-4-11(2)9(12)7-10-13;/h3-5,7H,1,6,8H2,2H3;1H
InChIKeyRQZCPCLQGVDXMN-UHFFFAOYSA-N
MW231.68 g/mol
LogP-2.72
Rot. Bonds5

About (NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705519) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705519
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name(NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC=CCOCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C9H13N3O2.ClH/c1-3-6-14-8-12-5-4-11(2)9(12)7-10-13;/h3-5,7H,1,6,8H2,2H3;1H
InChIKeyRQZCPCLQGVDXMN-UHFFFAOYSA-N
XLogP-2.72
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 5-2.72
H-Bond Donors ≤ 51
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': 'isolated_alkene', '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 (NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705519) is (NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is C=CCOCn1cc[n+](C)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is RQZCPCLQGVDXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2.ClH/c1-3-6-14-8-12-5-4-11(2)9(12)7-10-13;/h3-5,7H,1,6,8H2,2H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 231.68 g/mol, XLogP of -2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-methyl-3-(prop-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).