N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide

C15H17NO — CID 556660

IUPACN-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide
SMILESO=C(Nc1ccccc1)C1C=CC2CCCC21
InChIInChI=1S/C15H17NO/c17-15(16-12-6-2-1-3-7-12)14-10-9-11-5-4-8-13(11)14/h1-3,6-7,9-11,13-14H,4-5,8H2,(H,16,17)
InChIKeyNSBQDWCYCTVJKE-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.23
Rot. Bonds2

About N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide

N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide (PubChem CID 556660) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide.

Molecular Properties

Compound NameN-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide
PubChem CID556660
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC NameN-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide
SMILESO=C(Nc1ccccc1)C1C=CC2CCCC21
InChIInChI=1S/C15H17NO/c17-15(16-12-6-2-1-3-7-12)14-10-9-11-5-4-8-13(11)14/h1-3,6-7,9-11,13-14H,4-5,8H2,(H,16,17)
InChIKeyNSBQDWCYCTVJKE-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide?
The IUPAC name of N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide (CID 556660) is N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide.
What is the SMILES notation for N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide?
The canonical SMILES for N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide is O=C(Nc1ccccc1)C1C=CC2CCCC21.
What is the InChIKey of N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide?
The InChIKey is NSBQDWCYCTVJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c17-15(16-12-6-2-1-3-7-12)14-10-9-11-5-4-8-13(11)14/h1-3,6-7,9-11,13-14H,4-5,8H2,(H,16,17).
What are the key properties of N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide?
N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide has a molecular weight of 227.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1,3a,4,5,6,6a-hexahydropentalene-1-carboxamide is sourced from PubChem (CID 556660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).