N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C15H17NO3 — CID 141292843

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCCC(CO)(CO)NC(=O)C1=C2C=C3CC3=C2C=C1
InChIInChI=1S/C15H17NO3/c1-2-15(7-17,8-18)16-14(19)11-4-3-10-12-5-9(12)6-13(10)11/h3-4,6,17-18H,2,5,7-8H2,1H3,(H,16,19)
InChIKeyWNZARLDNVHTWHA-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.74
Rot. Bonds5

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 141292843) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID141292843
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCCC(CO)(CO)NC(=O)C1=C2C=C3CC3=C2C=C1
InChIInChI=1S/C15H17NO3/c1-2-15(7-17,8-18)16-14(19)11-4-3-10-12-5-9(12)6-13(10)11/h3-4,6,17-18H,2,5,7-8H2,1H3,(H,16,19)
InChIKeyWNZARLDNVHTWHA-UHFFFAOYSA-N
XLogP0.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 141292843) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CCC(CO)(CO)NC(=O)C1=C2C=C3CC3=C2C=C1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is WNZARLDNVHTWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-15(7-17,8-18)16-14(19)11-4-3-10-12-5-9(12)6-13(10)11/h3-4,6,17-18H,2,5,7-8H2,1H3,(H,16,19).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 259.30 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 141292843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).