tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid

C12H18N4O2 — CID 174049994

IUPACtert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccnc(C=NN)c1)C(=O)O
InChIInChI=1S/C12H18N4O2/c1-12(2,3)16(11(17)18)8-9-4-5-14-10(6-9)7-15-13/h4-7H,8,13H2,1-3H3,(H,17,18)
InChIKeyYALKRZORMLHHBK-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid

tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid (PubChem CID 174049994) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid
PubChem CID174049994
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Nametert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccnc(C=NN)c1)C(=O)O
InChIInChI=1S/C12H18N4O2/c1-12(2,3)16(11(17)18)8-9-4-5-14-10(6-9)7-15-13/h4-7H,8,13H2,1-3H3,(H,17,18)
InChIKeyYALKRZORMLHHBK-UHFFFAOYSA-N
XLogP1.65
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid (CID 174049994) is tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid is CC(C)(C)N(Cc1ccnc(C=NN)c1)C(=O)O.
What is the InChIKey of tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid?
The InChIKey is YALKRZORMLHHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-12(2,3)16(11(17)18)8-9-4-5-14-10(6-9)7-15-13/h4-7H,8,13H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid?
tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid has a molecular weight of 250.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid is sourced from PubChem (CID 174049994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).