pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid

C12H11N3O2 — CID 66997302

IUPACpyridin-4-yl(pyridin-4-ylmethyl)carbamic acid
SMILESO=C(O)N(Cc1ccncc1)c1ccncc1
InChIInChI=1S/C12H11N3O2/c16-12(17)15(11-3-7-14-8-4-11)9-10-1-5-13-6-2-10/h1-8H,9H2,(H,16,17)
InChIKeyAAHUQLRVLRNHIQ-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.16
Rot. Bonds3

About pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid

pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid (PubChem CID 66997302) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid.

Molecular Properties

Compound Namepyridin-4-yl(pyridin-4-ylmethyl)carbamic acid
PubChem CID66997302
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Namepyridin-4-yl(pyridin-4-ylmethyl)carbamic acid
SMILESO=C(O)N(Cc1ccncc1)c1ccncc1
InChIInChI=1S/C12H11N3O2/c16-12(17)15(11-3-7-14-8-4-11)9-10-1-5-13-6-2-10/h1-8H,9H2,(H,16,17)
InChIKeyAAHUQLRVLRNHIQ-UHFFFAOYSA-N
XLogP2.16
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid?
The IUPAC name of pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid (CID 66997302) is pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid.
What is the SMILES notation for pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid?
The canonical SMILES for pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid is O=C(O)N(Cc1ccncc1)c1ccncc1.
What is the InChIKey of pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid?
The InChIKey is AAHUQLRVLRNHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-12(17)15(11-3-7-14-8-4-11)9-10-1-5-13-6-2-10/h1-8H,9H2,(H,16,17).
What are the key properties of pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid?
pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid has a molecular weight of 229.24 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid is sourced from PubChem (CID 66997302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).