[4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate

C7H8ClNO4 — CID 118370215

IUPAC[4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate
SMILESO=C(Cl)OC1C=CC(N(O)O)=CC1
InChIInChI=1S/C7H8ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-3,6,11-12H,4H2
InChIKeyMWGMGDHAELWCAI-UHFFFAOYSA-N
MW205.60 g/mol
LogP1.65
Rot. Bonds2

About [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate

[4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate (PubChem CID 118370215) has the molecular formula C7H8ClNO4 and a molecular weight of 205.60 g/mol. Its IUPAC name is [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate.

Molecular Properties

Compound Name[4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate
PubChem CID118370215
Molecular FormulaC7H8ClNO4
Molecular Weight205.60 g/mol
Exact Mass205.01
IUPAC Name[4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate
SMILESO=C(Cl)OC1C=CC(N(O)O)=CC1
InChIInChI=1S/C7H8ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-3,6,11-12H,4H2
InChIKeyMWGMGDHAELWCAI-UHFFFAOYSA-N
XLogP1.65
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.60
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate
CID 89208640
[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate
CID 139394075
[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 20812373
(4-carbonochloridoyloxycyclohexyl) carbonochloridate
CID 19931074
N-methyl-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)cyclopropanecarboxamide
CID 89241502
[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate
CID 88744243
(4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate
CID 143236581
cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride
CID 146590526
4-ethoxycyclohexa-1,5-dien-1-amine
CID 67628843
2-adamantyl carbonochloridate
CID 10878537
2,5-dimethoxycyclohexa-1,3-diene
CID 13404344
[4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate
CID 143452408

Frequently Asked Questions

What is the IUPAC name of [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate?
The IUPAC name of [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate (CID 118370215) is [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate.
What is the SMILES notation for [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate?
The canonical SMILES for [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate is O=C(Cl)OC1C=CC(N(O)O)=CC1.
What is the InChIKey of [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate?
The InChIKey is MWGMGDHAELWCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-3,6,11-12H,4H2.
What are the key properties of [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate?
[4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate has a molecular weight of 205.60 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate is sourced from PubChem (CID 118370215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).