2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide

C14H14ClNO2 — CID 155670155

IUPAC2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide
SMILESNC(=O)C1=C(Cc2ccccc2)CC(O)(Cl)C=C1
InChIInChI=1S/C14H14ClNO2/c15-14(18)7-6-12(13(16)17)11(9-14)8-10-4-2-1-3-5-10/h1-7,18H,8-9H2,(H2,16,17)
InChIKeyRBANZEZNIWSNFA-UHFFFAOYSA-N
MW263.72 g/mol
LogP1.90
Rot. Bonds3

About 2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide

2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide (PubChem CID 155670155) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide
PubChem CID155670155
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide
SMILESNC(=O)C1=C(Cc2ccccc2)CC(O)(Cl)C=C1
InChIInChI=1S/C14H14ClNO2/c15-14(18)7-6-12(13(16)17)11(9-14)8-10-4-2-1-3-5-10/h1-7,18H,8-9H2,(H2,16,17)
InChIKeyRBANZEZNIWSNFA-UHFFFAOYSA-N
XLogP1.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide (CID 155670155) is 2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide is NC(=O)C1=C(Cc2ccccc2)CC(O)(Cl)C=C1.
What is the InChIKey of 2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide?
The InChIKey is RBANZEZNIWSNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c15-14(18)7-6-12(13(16)17)11(9-14)8-10-4-2-1-3-5-10/h1-7,18H,8-9H2,(H2,16,17).
What are the key properties of 2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide?
2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide has a molecular weight of 263.72 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 155670155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).