2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid

C11H16N2O2 — CID 68541550

IUPAC2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid
SMILESCC(C)/N=C(\C(=O)O)N(C)C1=CC=CC1
InChIInChI=1S/C11H16N2O2/c1-8(2)12-10(11(14)15)13(3)9-6-4-5-7-9/h4-6,8H,7H2,1-3H3,(H,14,15)/b12-10+
InChIKeyMSKSTVJMQATIBK-ZRDIBKRKSA-N
MW208.26 g/mol
LogP1.65
Rot. Bonds2

About 2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid

2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid (PubChem CID 68541550) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid.

Molecular Properties

Compound Name2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid
PubChem CID68541550
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid
SMILESCC(C)/N=C(\C(=O)O)N(C)C1=CC=CC1
InChIInChI=1S/C11H16N2O2/c1-8(2)12-10(11(14)15)13(3)9-6-4-5-7-9/h4-6,8H,7H2,1-3H3,(H,14,15)/b12-10+
InChIKeyMSKSTVJMQATIBK-ZRDIBKRKSA-N
XLogP1.65
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid?
The IUPAC name of 2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid (CID 68541550) is 2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid.
What is the SMILES notation for 2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid?
The canonical SMILES for 2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid is CC(C)/N=C(\C(=O)O)N(C)C1=CC=CC1.
What is the InChIKey of 2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid?
The InChIKey is MSKSTVJMQATIBK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8(2)12-10(11(14)15)13(3)9-6-4-5-7-9/h4-6,8H,7H2,1-3H3,(H,14,15)/b12-10+.
What are the key properties of 2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid?
2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid has a molecular weight of 208.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopenta-1,3-dien-1-yl(methyl)amino]-2-propan-2-yliminoacetic acid is sourced from PubChem (CID 68541550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).