(NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine

C7H10BrN3O — CID 136951143

IUPAC(NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine
SMILESO/N=C/c1nccn1CCCBr
InChIInChI=1S/C7H10BrN3O/c8-2-1-4-11-5-3-9-7(11)6-10-12/h3,5-6,12H,1-2,4H2/b10-6+
InChIKeyLSJITZBYGIPZAZ-UXBLZVDNSA-N
MW232.08 g/mol
LogP1.48
Rot. Bonds4

About (NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine

(NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine (PubChem CID 136951143) has the molecular formula C7H10BrN3O and a molecular weight of 232.08 g/mol. Its IUPAC name is (NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine
PubChem CID136951143
Molecular FormulaC7H10BrN3O
Molecular Weight232.08 g/mol
Exact Mass231.00
IUPAC Name(NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine
SMILESO/N=C/c1nccn1CCCBr
InChIInChI=1S/C7H10BrN3O/c8-2-1-4-11-5-3-9-7(11)6-10-12/h3,5-6,12H,1-2,4H2/b10-6+
InChIKeyLSJITZBYGIPZAZ-UXBLZVDNSA-N
XLogP1.48
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Related Compounds

(NE)-N-[[1-(2-morpholin-4-ylethyl)imidazol-2-yl]methylidene]hydroxylamine
CID 140737146
(NZ)-N-[(1-prop-2-ynylimidazol-2-yl)methylidene]hydroxylamine
CID 137395527
1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione
CID 155545245
(NE)-N-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methylidene]hydroxylamine
CID 140658225
(NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine
CID 137007072
2-[(1-tetradecylimidazol-2-yl)methylideneamino]ethanol
CID 71348795
1-(3-bromopropyl)-2-phenylimidazole
CID 61069567
1-(5-hydroxypentyl)imidazole-2-carbaldehyde
CID 62229411
1-but-3-enyl-2-ethenylimidazole
CID 143678686
(NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide
CID 172975739
methyl 4-(2-formylimidazol-1-yl)butanoate
CID 62223157
1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine
CID 132563452

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine (CID 136951143) is (NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine is O/N=C/c1nccn1CCCBr.
What is the InChIKey of (NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine?
The InChIKey is LSJITZBYGIPZAZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C7H10BrN3O/c8-2-1-4-11-5-3-9-7(11)6-10-12/h3,5-6,12H,1-2,4H2/b10-6+.
What are the key properties of (NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine has a molecular weight of 232.08 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 136951143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).