N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide

C13H15N3O — CID 141405547

IUPACN'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide
SMILESCC(C)(C)NNC(=O)c1ccc2c3[nH]c-3cc1-2
InChIInChI=1S/C13H15N3O/c1-13(2,3)16-15-12(17)8-5-4-7-9(8)6-10-11(7)14-10/h4-6,14,16H,1-3H3,(H,15,17)
InChIKeyYPNUMMZRLCFBDZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.13
Rot. Bonds2

About N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide

N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide (PubChem CID 141405547) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide
PubChem CID141405547
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide
SMILESCC(C)(C)NNC(=O)c1ccc2c3[nH]c-3cc1-2
InChIInChI=1S/C13H15N3O/c1-13(2,3)16-15-12(17)8-5-4-7-9(8)6-10-11(7)14-10/h4-6,14,16H,1-3H3,(H,15,17)
InChIKeyYPNUMMZRLCFBDZ-UHFFFAOYSA-N
XLogP2.13
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141292827
N-[1-(trifluoromethyl)cyclobutyl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141405538
N'-tert-butyl-3-methyl-2-nitrobenzohydrazide
CID 141375033
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
N'-tert-butyl-3-chlorobenzohydrazide
CID 15617772
N'-tert-butyl-4-(trifluoromethyl)benzohydrazide
CID 141237629
methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate
CID 172839644
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
[2-acetyloxy-4-[(tert-butylamino)carbamoyl]phenyl] acetate
CID 134102316
N-tert-butyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692342
N-[2-(tert-butylcarbamoyl)phenyl]-2,4,5-trimethylbenzamide
CID 100710384
2-tert-butyl-N'-(2-hydroxybenzoyl)benzohydrazide
CID 66844777

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide?
The IUPAC name of N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide (CID 141405547) is N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide?
The canonical SMILES for N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide is CC(C)(C)NNC(=O)c1ccc2c3[nH]c-3cc1-2.
What is the InChIKey of N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide?
The InChIKey is YPNUMMZRLCFBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-13(2,3)16-15-12(17)8-5-4-7-9(8)6-10-11(7)14-10/h4-6,14,16H,1-3H3,(H,15,17).
What are the key properties of N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide?
N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide has a molecular weight of 229.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carbohydrazide is sourced from PubChem (CID 141405547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).