[(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate

C9H12N2O3 — CID 6382252

IUPAC[(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate
SMILESCC(C)/C(N)=N\OC(=O)c1ccco1
InChIInChI=1S/C9H12N2O3/c1-6(2)8(10)11-14-9(12)7-4-3-5-13-7/h3-6H,1-2H3,(H2,10,11)
InChIKeyKVZIAOGGHYPOIA-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.36
Rot. Bonds3

About [(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate

[(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate (PubChem CID 6382252) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is [(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate.

Molecular Properties

Compound Name[(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate
PubChem CID6382252
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name[(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate
SMILESCC(C)/C(N)=N\OC(=O)c1ccco1
InChIInChI=1S/C9H12N2O3/c1-6(2)8(10)11-14-9(12)7-4-3-5-13-7/h3-6H,1-2H3,(H2,10,11)
InChIKeyKVZIAOGGHYPOIA-UHFFFAOYSA-N
XLogP1.36
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate?
The IUPAC name of [(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate (CID 6382252) is [(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate.
What is the SMILES notation for [(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate?
The canonical SMILES for [(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate is CC(C)/C(N)=N\OC(=O)c1ccco1.
What is the InChIKey of [(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate?
The InChIKey is KVZIAOGGHYPOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)8(10)11-14-9(12)7-4-3-5-13-7/h3-6H,1-2H3,(H2,10,11).
What are the key properties of [(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate?
[(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate is sourced from PubChem (CID 6382252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).