N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine

C9H12BrN2O+ — CID 136745960

IUPACN-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
SMILESON=Cc1cc[n+](CCCBr)cc1
InChIInChI=1S/C9H11BrN2O/c10-4-1-5-12-6-2-9(3-7-12)8-11-13/h2-3,6-8H,1,4-5H2/p+1
InChIKeyFDSQMJINZRSVPW-UHFFFAOYSA-O
MW244.11 g/mol
LogP1.57
Rot. Bonds4

About N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine

N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine (PubChem CID 136745960) has the molecular formula C9H12BrN2O+ and a molecular weight of 244.11 g/mol. Its IUPAC name is N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
PubChem CID136745960
Molecular FormulaC9H12BrN2O+
Molecular Weight244.11 g/mol
Exact Mass243.01
IUPAC NameN-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
SMILESON=Cc1cc[n+](CCCBr)cc1
InChIInChI=1S/C9H11BrN2O/c10-4-1-5-12-6-2-9(3-7-12)8-11-13/h2-3,6-8H,1,4-5H2/p+1
InChIKeyFDSQMJINZRSVPW-UHFFFAOYSA-O
XLogP1.57
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[[1-[4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765071
(NZ)-N-[[1-[10-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765137
(NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135878482
(NE)-N-[[1-[10-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135914413
(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 137093036
(NZ)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765102
(NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135898036
1-[3-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide
CID 135967889
N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136851378
1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide
CID 135540945
(NZ)-N-[[1-[(E)-4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135754279
(NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135897231

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine (CID 136745960) is N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine is ON=Cc1cc[n+](CCCBr)cc1.
What is the InChIKey of N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The InChIKey is FDSQMJINZRSVPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11BrN2O/c10-4-1-5-12-6-2-9(3-7-12)8-11-13/h2-3,6-8H,1,4-5H2/p+1.
What are the key properties of N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine?
N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine has a molecular weight of 244.11 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 136745960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).