(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate

C10H11ClN2O2 — CID 139201239

IUPAC(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate
SMILESO.O/N=C/c1cc[nH+]c2ccccc12.[Cl-]
InChIInChI=1S/C10H8N2O.ClH.H2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10;;/h1-7,13H;1H;1H2/b12-7+;;
InChIKeyUBDHYQBTQOKFPX-CURPJKDSSA-N
MW226.66 g/mol
LogP-2.36
Rot. Bonds1

About (NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate

(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate (PubChem CID 139201239) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is (NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate.

Molecular Properties

Compound Name(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate
PubChem CID139201239
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate
SMILESO.O/N=C/c1cc[nH+]c2ccccc12.[Cl-]
InChIInChI=1S/C10H8N2O.ClH.H2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10;;/h1-7,13H;1H;1H2/b12-7+;;
InChIKeyUBDHYQBTQOKFPX-CURPJKDSSA-N
XLogP-2.36
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine
CID 139202987
(NE)-N-(anthracen-1-ylmethylidene)hydroxylamine
CID 12008629
copper 2-[(E)-hydroxyiminomethyl]phenol
CID 135422084
cobalt;bis(2-(hydroxyiminomethyl)phenol)
CID 158420458
(NE)-N-[[3-fluoro-6-[4-(quinolin-1-ium-4-ylamino)butyl]-2-pyridinyl]methylidene]hydroxylamine
CID 142560329
4-methylnaphthalene-1-carbaldehyde;(NE)-N-[(4-methylnaphthalen-1-yl)methylidene]hydroxylamine
CID 158869252
(NE)-N-[(1-aminonaphthalen-2-yl)methylidene]hydroxylamine
CID 15261160
N-(acridin-9-ylmethylidene)hydroxylamine
CID 173111257
(NZ)-N-[(2-bromophenyl)methylidene]hydroxylamine
CID 5399039
N-[(2-bromophenyl)methylidene]hydroxylamine
CID 736214
sodium;hydride;2-[(Z)-hydroxyiminomethyl]phenol
CID 173437393
N-[(2-fluorophenyl)methylidene]hydroxylamine;hydrochloride
CID 174826534

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate?
The IUPAC name of (NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate (CID 139201239) is (NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate.
What is the SMILES notation for (NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate?
The canonical SMILES for (NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate is O.O/N=C/c1cc[nH+]c2ccccc12.[Cl-].
What is the InChIKey of (NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate?
The InChIKey is UBDHYQBTQOKFPX-CURPJKDSSA-N. The full InChI is InChI=1S/C10H8N2O.ClH.H2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10;;/h1-7,13H;1H;1H2/b12-7+;;.
What are the key properties of (NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate?
(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate has a molecular weight of 226.66 g/mol, XLogP of -2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine;chloride;hydrate is sourced from PubChem (CID 139201239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).