[1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid

C11H14N2O3 — CID 87617151

IUPAC[1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(Cc1cnccc1C=O)NC(=O)O
InChIInChI=1S/C11H14N2O3/c1-11(2,13-10(15)16)5-9-6-12-4-3-8(9)7-14/h3-4,6-7,13H,5H2,1-2H3,(H,15,16)
InChIKeySVNKZYMZVWFVOQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.48
Rot. Bonds4

About [1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid

[1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid (PubChem CID 87617151) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is [1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid
PubChem CID87617151
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name[1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(Cc1cnccc1C=O)NC(=O)O
InChIInChI=1S/C11H14N2O3/c1-11(2,13-10(15)16)5-9-6-12-4-3-8(9)7-14/h3-4,6-7,13H,5H2,1-2H3,(H,15,16)
InChIKeySVNKZYMZVWFVOQ-UHFFFAOYSA-N
XLogP1.48
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid (CID 87617151) is [1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid is CC(C)(Cc1cnccc1C=O)NC(=O)O.
What is the InChIKey of [1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid?
The InChIKey is SVNKZYMZVWFVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-11(2,13-10(15)16)5-9-6-12-4-3-8(9)7-14/h3-4,6-7,13H,5H2,1-2H3,(H,15,16).
What are the key properties of [1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid?
[1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid has a molecular weight of 222.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 87617151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).