[4-[(E)-2-carboxyethenyl]phenyl]azanium chloride

C9H10ClNO2 — CID 43835040

IUPAC[4-[(E)-2-carboxyethenyl]phenyl]azanium chloride
SMILES[Cl-].[NH3+]c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C9H9NO2.ClH/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6H,10H2,(H,11,12);1H/b6-3+;
InChIKeySFRAURMUQMJLPG-ZIKNSQGESA-N
MW199.64 g/mol
LogP-2.34
Rot. Bonds2

About [4-[(E)-2-carboxyethenyl]phenyl]azanium chloride

[4-[(E)-2-carboxyethenyl]phenyl]azanium chloride (PubChem CID 43835040) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is [4-[(E)-2-carboxyethenyl]phenyl]azanium chloride.

Molecular Properties

Compound Name[4-[(E)-2-carboxyethenyl]phenyl]azanium chloride
PubChem CID43835040
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name[4-[(E)-2-carboxyethenyl]phenyl]azanium chloride
SMILES[Cl-].[NH3+]c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C9H9NO2.ClH/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6H,10H2,(H,11,12);1H/b6-3+;
InChIKeySFRAURMUQMJLPG-ZIKNSQGESA-N
XLogP-2.34
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 5-2.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-carboxyethenyl]phenyl]azanium chloride?
The IUPAC name of [4-[(E)-2-carboxyethenyl]phenyl]azanium chloride (CID 43835040) is [4-[(E)-2-carboxyethenyl]phenyl]azanium chloride.
What is the SMILES notation for [4-[(E)-2-carboxyethenyl]phenyl]azanium chloride?
The canonical SMILES for [4-[(E)-2-carboxyethenyl]phenyl]azanium chloride is [Cl-].[NH3+]c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of [4-[(E)-2-carboxyethenyl]phenyl]azanium chloride?
The InChIKey is SFRAURMUQMJLPG-ZIKNSQGESA-N. The full InChI is InChI=1S/C9H9NO2.ClH/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6H,10H2,(H,11,12);1H/b6-3+;.
What are the key properties of [4-[(E)-2-carboxyethenyl]phenyl]azanium chloride?
[4-[(E)-2-carboxyethenyl]phenyl]azanium chloride has a molecular weight of 199.64 g/mol, XLogP of -2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-carboxyethenyl]phenyl]azanium chloride is sourced from PubChem (CID 43835040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).