[(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate

C9H16N2O3 — CID 129116589

IUPAC[(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate
SMILESCC(C)(C)C(=O)C(C)(N)/C=N/OC=O
InChIInChI=1S/C9H16N2O3/c1-8(2,3)7(13)9(4,10)5-11-14-6-12/h5-6H,10H2,1-4H3/b11-5+
InChIKeyUOSMHYBFRIZGKB-VZUCSPMQSA-N
MW200.24 g/mol
LogP0.48
Rot. Bonds4

About [(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate

[(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate (PubChem CID 129116589) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is [(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate.

Molecular Properties

Compound Name[(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate
PubChem CID129116589
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name[(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate
SMILESCC(C)(C)C(=O)C(C)(N)/C=N/OC=O
InChIInChI=1S/C9H16N2O3/c1-8(2,3)7(13)9(4,10)5-11-14-6-12/h5-6H,10H2,1-4H3/b11-5+
InChIKeyUOSMHYBFRIZGKB-VZUCSPMQSA-N
XLogP0.48
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate?
The IUPAC name of [(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate (CID 129116589) is [(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate.
What is the SMILES notation for [(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate?
The canonical SMILES for [(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate is CC(C)(C)C(=O)C(C)(N)/C=N/OC=O.
What is the InChIKey of [(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate?
The InChIKey is UOSMHYBFRIZGKB-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-8(2,3)7(13)9(4,10)5-11-14-6-12/h5-6H,10H2,1-4H3/b11-5+.
What are the key properties of [(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate?
[(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate has a molecular weight of 200.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate is sourced from PubChem (CID 129116589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).