[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid

C13H13Cl2NO3 — CID 23117604

IUPAC[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid
SMILESC=CCC(C=O)(CNC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-2-5-13(8-17,7-16-12(18)19)9-3-4-10(14)11(15)6-9/h2-4,6,8,16H,1,5,7H2,(H,18,19)
InChIKeyPJAJFWJKWUGJTP-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.27
Rot. Bonds6

About [2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid

[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid (PubChem CID 23117604) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid
PubChem CID23117604
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid
SMILESC=CCC(C=O)(CNC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-2-5-13(8-17,7-16-12(18)19)9-3-4-10(14)11(15)6-9/h2-4,6,8,16H,1,5,7H2,(H,18,19)
InChIKeyPJAJFWJKWUGJTP-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid (CID 23117604) is [2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid is C=CCC(C=O)(CNC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid?
The InChIKey is PJAJFWJKWUGJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-2-5-13(8-17,7-16-12(18)19)9-3-4-10(14)11(15)6-9/h2-4,6,8,16H,1,5,7H2,(H,18,19).
What are the key properties of [2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid?
[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid has a molecular weight of 302.16 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid is sourced from PubChem (CID 23117604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).