2,3,3a,4,5,6-hexahydropentalene-1-carboxamide

C9H13NO — CID 45084304

IUPAC2,3,3a,4,5,6-hexahydropentalene-1-carboxamide
SMILESNC(=O)C1=C2CCCC2CC1
InChIInChI=1S/C9H13NO/c10-9(11)8-5-4-6-2-1-3-7(6)8/h6H,1-5H2,(H2,10,11)
InChIKeyYDGUXEOBRKSUEJ-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.36
Rot. Bonds1

About 2,3,3a,4,5,6-hexahydropentalene-1-carboxamide

2,3,3a,4,5,6-hexahydropentalene-1-carboxamide (PubChem CID 45084304) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydropentalene-1-carboxamide.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydropentalene-1-carboxamide
PubChem CID45084304
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2,3,3a,4,5,6-hexahydropentalene-1-carboxamide
SMILESNC(=O)C1=C2CCCC2CC1
InChIInChI=1S/C9H13NO/c10-9(11)8-5-4-6-2-1-3-7(6)8/h6H,1-5H2,(H2,10,11)
InChIKeyYDGUXEOBRKSUEJ-UHFFFAOYSA-N
XLogP1.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N'-hydroxy-2,3,5,6,7,7a-hexahydro-1H-indene-4-carboximidamide
CID 163839336
ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate
CID 11521528
(3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene
CID 95565171
6-bromo-1,2,3,3a,4,5-hexahydropentalene
CID 12863776
(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl) acetate
CID 102240957
1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone
CID 71319749
2,3,5,6,7,7a-hexahydro-1H-indene-4-carbaldehyde
CID 141417454
1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate
CID 539828
4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one
CID 163741109
1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11-tetradecahydropicene-13-carboxamide
CID 118648753
4-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-amine
CID 89073896
2,3,3a,4,5,6-hexahydropentalen-1-yloxy(trimethyl)silane
CID 11481014

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydropentalene-1-carboxamide?
The IUPAC name of 2,3,3a,4,5,6-hexahydropentalene-1-carboxamide (CID 45084304) is 2,3,3a,4,5,6-hexahydropentalene-1-carboxamide.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydropentalene-1-carboxamide?
The canonical SMILES for 2,3,3a,4,5,6-hexahydropentalene-1-carboxamide is NC(=O)C1=C2CCCC2CC1.
What is the InChIKey of 2,3,3a,4,5,6-hexahydropentalene-1-carboxamide?
The InChIKey is YDGUXEOBRKSUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c10-9(11)8-5-4-6-2-1-3-7(6)8/h6H,1-5H2,(H2,10,11).
What are the key properties of 2,3,3a,4,5,6-hexahydropentalene-1-carboxamide?
2,3,3a,4,5,6-hexahydropentalene-1-carboxamide has a molecular weight of 151.21 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydropentalene-1-carboxamide is sourced from PubChem (CID 45084304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).