N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide

C12H16N2O — CID 176539495

IUPACN-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide
SMILESCC1=C(C(=O)NC(C)(C)C)N=C=CC=C1
InChIInChI=1S/C12H16N2O/c1-9-7-5-6-8-13-10(9)11(15)14-12(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyONJMNPVDRUTBSC-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.97
Rot. Bonds1

About N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide

N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide (PubChem CID 176539495) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide
PubChem CID176539495
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC NameN-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide
SMILESCC1=C(C(=O)NC(C)(C)C)N=C=CC=C1
InChIInChI=1S/C12H16N2O/c1-9-7-5-6-8-13-10(9)11(15)14-12(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyONJMNPVDRUTBSC-UHFFFAOYSA-N
XLogP1.97
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide?
The IUPAC name of N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide (CID 176539495) is N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide is CC1=C(C(=O)NC(C)(C)C)N=C=CC=C1.
What is the InChIKey of N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide?
The InChIKey is ONJMNPVDRUTBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-7-5-6-8-13-10(9)11(15)14-12(2,3)4/h5-7H,1-4H3,(H,14,15).
What are the key properties of N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide?
N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide has a molecular weight of 204.27 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-methyl-1-azacyclohepta-2,4,6,7-tetraene-2-carboxamide is sourced from PubChem (CID 176539495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).