(1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride

C6H9ClN4O2 — CID 172965724

IUPAC(1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride
SMILESC/N=C(\N=C\C(C)=NO)C(/Cl)=N/O
InChIInChI=1S/C6H9ClN4O2/c1-4(10-12)3-9-6(8-2)5(7)11-13/h3,12-13H,1-2H3/b8-6-,9-3+,10-4?,11-5-
InChIKeyGBTNMRIEHYRJRR-MRDXMCCLSA-N
MW204.62 g/mol
LogP0.96
Rot. Bonds2

About (1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride

(1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride (PubChem CID 172965724) has the molecular formula C6H9ClN4O2 and a molecular weight of 204.62 g/mol. Its IUPAC name is (1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride.

Molecular Properties

Compound Name(1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride
PubChem CID172965724
Molecular FormulaC6H9ClN4O2
Molecular Weight204.62 g/mol
Exact Mass204.04
IUPAC Name(1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride
SMILESC/N=C(\N=C\C(C)=NO)C(/Cl)=N/O
InChIInChI=1S/C6H9ClN4O2/c1-4(10-12)3-9-6(8-2)5(7)11-13/h3,12-13H,1-2H3/b8-6-,9-3+,10-4?,11-5-
InChIKeyGBTNMRIEHYRJRR-MRDXMCCLSA-N
XLogP0.96
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(1Z)-1-hydroxyiminopropan-2-ylidene]hydroxylamine
CID 135538356
N-(1-hydroxyiminopropan-2-ylidene)hydroxylamine;nickel
CID 161461506
(1E,2E)-N,N'-dihydroxyethanediimidoyl dichloride
CID 135507761
(NE)-N-[(E,5E)-5-hydroxyiminohex-3-en-2-ylidene]hydroxylamine
CID 137315895
(NZ)-N-[(E)-5-methylhex-3-en-2-ylidene]hydroxylamine
CID 58526738
(NZ)-N-[(E)-pent-3-en-2-ylidene]hydroxylamine
CID 101070438
3-chloro-N,2-dimethylbut-2-enimidoyl chloride
CID 91351263
(Z)-2-hydroxy-N,4-dimethylpent-2-enimidoyl chloride
CID 139576170
N-[(Z)-4-methyliminopent-2-en-2-yl]methanimidoyl chloride
CID 167117244
(1Z)-2,3,3-trichloro-N-hydroxyprop-2-enimidoyl chloride
CID 134856758
N'-hydroxyethanimidamide;N'-methylethanimidamide
CID 172976060
N-(1-iminopropan-2-ylidene)hydroxylamine
CID 140984179

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride?
The IUPAC name of (1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride (CID 172965724) is (1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride.
What is the SMILES notation for (1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride?
The canonical SMILES for (1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride is C/N=C(\N=C\C(C)=NO)C(/Cl)=N/O.
What is the InChIKey of (1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride?
The InChIKey is GBTNMRIEHYRJRR-MRDXMCCLSA-N. The full InChI is InChI=1S/C6H9ClN4O2/c1-4(10-12)3-9-6(8-2)5(7)11-13/h3,12-13H,1-2H3/b8-6-,9-3+,10-4?,11-5-.
What are the key properties of (1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride?
(1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride has a molecular weight of 204.62 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-hydroxy-2-(2-hydroxyiminopropylideneamino)-2-methyliminoethanimidoyl chloride is sourced from PubChem (CID 172965724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).