(4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium

C9H9ClNO3+ — CID 91246042

IUPAC(4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium
SMILESCC[N+](=O)c1ccc(OC(=O)Cl)cc1
InChIInChI=1S/C9H9ClNO3/c1-2-11(13)7-3-5-8(6-4-7)14-9(10)12/h3-6H,2H2,1H3/q+1
InChIKeyNHYPDDXDAMIRNB-UHFFFAOYSA-N
MW214.63 g/mol
LogP2.85
Rot. Bonds3

About (4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium

(4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium (PubChem CID 91246042) has the molecular formula C9H9ClNO3+ and a molecular weight of 214.63 g/mol. Its IUPAC name is (4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium.

Molecular Properties

Compound Name(4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium
PubChem CID91246042
Molecular FormulaC9H9ClNO3+
Molecular Weight214.63 g/mol
Exact Mass214.03
IUPAC Name(4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium
SMILESCC[N+](=O)c1ccc(OC(=O)Cl)cc1
InChIInChI=1S/C9H9ClNO3/c1-2-11(13)7-3-5-8(6-4-7)14-9(10)12/h3-6H,2H2,1H3/q+1
InChIKeyNHYPDDXDAMIRNB-UHFFFAOYSA-N
XLogP2.85
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.63
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
[4-(2-oxopropyl)phenyl] carbonochloridate
CID 115496228
ethane;(4-methylphenyl) carbonochloridate;uranium
CID 176941938
methanamine;phenyl carbonochloridate
CID 91260916
bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol
CID 158839322
iron;phenyl carbonochloridate
CID 159914445
(6-carbonochloridoyloxynaphthalen-2-yl) carbonochloridate
CID 23213740
(4-nitrosophenyl) carbonochloridate
CID 87075345
(4-carbamoylphenyl) carbonochloridate
CID 119084646
disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate
CID 161128503
[4-(hydroperoxyamino)phenyl] carbonochloridate
CID 59118034

Frequently Asked Questions

What is the IUPAC name of (4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium?
The IUPAC name of (4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium (CID 91246042) is (4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium.
What is the SMILES notation for (4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium?
The canonical SMILES for (4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium is CC[N+](=O)c1ccc(OC(=O)Cl)cc1.
What is the InChIKey of (4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium?
The InChIKey is NHYPDDXDAMIRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClNO3/c1-2-11(13)7-3-5-8(6-4-7)14-9(10)12/h3-6H,2H2,1H3/q+1.
What are the key properties of (4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium?
(4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium has a molecular weight of 214.63 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium is sourced from PubChem (CID 91246042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).