2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide

C16H20ClNO3 — CID 18438664

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide
SMILESO=Cc1ccc(Cl)c(C(=O)NC(O)C2CCCCCC2)c1
InChIInChI=1S/C16H20ClNO3/c17-14-8-7-11(10-19)9-13(14)16(21)18-15(20)12-5-3-1-2-4-6-12/h7-10,12,15,20H,1-6H2,(H,18,21)
InChIKeyFZXZYDIZTJREFW-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.17
Rot. Bonds4

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide (PubChem CID 18438664) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide
PubChem CID18438664
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide
SMILESO=Cc1ccc(Cl)c(C(=O)NC(O)C2CCCCCC2)c1
InChIInChI=1S/C16H20ClNO3/c17-14-8-7-11(10-19)9-13(14)16(21)18-15(20)12-5-3-1-2-4-6-12/h7-10,12,15,20H,1-6H2,(H,18,21)
InChIKeyFZXZYDIZTJREFW-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide (CID 18438664) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide is O=Cc1ccc(Cl)c(C(=O)NC(O)C2CCCCCC2)c1.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide?
The InChIKey is FZXZYDIZTJREFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-14-8-7-11(10-19)9-13(14)16(21)18-15(20)12-5-3-1-2-4-6-12/h7-10,12,15,20H,1-6H2,(H,18,21).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide has a molecular weight of 309.79 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-formylbenzamide is sourced from PubChem (CID 18438664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).