tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride

C12H15ClN4O2 — CID 137346614

IUPACtert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)OC(C)(C)C)c1ncccc1C#N
InChIInChI=1S/C12H14N4O2.ClH/c1-12(2,3)18-11(17)16-10(14)9-8(7-13)5-4-6-15-9;/h4-6H,1-3H3,(H2,14,16,17);1H
InChIKeyUDGBCQKRZKBTPK-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride

tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride (PubChem CID 137346614) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride
PubChem CID137346614
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Nametert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)OC(C)(C)C)c1ncccc1C#N
InChIInChI=1S/C12H14N4O2.ClH/c1-12(2,3)18-11(17)16-10(14)9-8(7-13)5-4-6-15-9;/h4-6H,1-3H3,(H2,14,16,17);1H
InChIKeyUDGBCQKRZKBTPK-UHFFFAOYSA-N
XLogP2.23
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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3-cyanopyridine-2-carboximidamide
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tert-butyl N-(1-phenylethenyl)carbamate
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tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate
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CID 42961974
[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate
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CID 107936041

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride?
The IUPAC name of tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride (CID 137346614) is tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride is Cl.[H]/N=C(\NC(=O)OC(C)(C)C)c1ncccc1C#N.
What is the InChIKey of tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride?
The InChIKey is UDGBCQKRZKBTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2.ClH/c1-12(2,3)18-11(17)16-10(14)9-8(7-13)5-4-6-15-9;/h4-6H,1-3H3,(H2,14,16,17);1H.
What are the key properties of tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride?
tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride has a molecular weight of 282.73 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride is sourced from PubChem (CID 137346614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).