N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide

C21H24N2O2 — CID 122400449

IUPACN-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide
SMILES[C-]#[N+][C@@H]1[C@H]2C(=O)c3c(NC=O)cccc3C(C)(C)[C@@H]2CC[C@]1(C)C=C
InChIInChI=1S/C21H24N2O2/c1-6-21(4)11-10-14-17(19(21)22-5)18(25)16-13(20(14,2)3)8-7-9-15(16)23-12-24/h6-9,12,14,17,19H,1,10-11H2,2-4H3,(H,23,24)/t14-,17-,19-,21+/m1/s1
InChIKeyJECFIXMTIIOGJS-QTRJSKNGSA-N
MW336.44 g/mol
LogP4.24
Rot. Bonds3

About N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide

N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide (PubChem CID 122400449) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide.

Molecular Properties

Compound NameN-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide
PubChem CID122400449
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide
SMILES[C-]#[N+][C@@H]1[C@H]2C(=O)c3c(NC=O)cccc3C(C)(C)[C@@H]2CC[C@]1(C)C=C
InChIInChI=1S/C21H24N2O2/c1-6-21(4)11-10-14-17(19(21)22-5)18(25)16-13(20(14,2)3)8-7-9-15(16)23-12-24/h6-9,12,14,17,19H,1,10-11H2,2-4H3,(H,23,24)/t14-,17-,19-,21+/m1/s1
InChIKeyJECFIXMTIIOGJS-QTRJSKNGSA-N
XLogP4.24
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide?
The IUPAC name of N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide (CID 122400449) is N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide.
What is the SMILES notation for N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide?
The canonical SMILES for N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide is [C-]#[N+][C@@H]1[C@H]2C(=O)c3c(NC=O)cccc3C(C)(C)[C@@H]2CC[C@]1(C)C=C.
What is the InChIKey of N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide?
The InChIKey is JECFIXMTIIOGJS-QTRJSKNGSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-6-21(4)11-10-14-17(19(21)22-5)18(25)16-13(20(14,2)3)8-7-9-15(16)23-12-24/h6-9,12,14,17,19H,1,10-11H2,2-4H3,(H,23,24)/t14-,17-,19-,21+/m1/s1.
What are the key properties of N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide?
N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide has a molecular weight of 336.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide is sourced from PubChem (CID 122400449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).