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

C9H12N2O3 — CID 6072459

IUPAC[(Z)-(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 [(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate

[(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate (PubChem CID 6072459) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is [(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate.

Molecular Properties

Compound Name[(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate
PubChem CID6072459
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name[(Z)-(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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Related Compounds

Furfuryl isobutyrate
CID 80454
3-Methylbutyl 2-furoate
CID 69203
2-Methylpropyl 2-furancarboxylate
CID 565211
4-(Diaminomethylideneamino)butyl furan-2-carboxylate
CID 162671793
2-Furancarboxylic acid, 2-methylbutyl ester
CID 91700543
(Cyclohexylideneamino) furan-2-carboxylate
CID 11622568
5-Aminom-ethylfuran-2-carboxylic acid
CID 129763043
Guanidinium 2-(furan-2-yl)-5-methyl-6-oxo-6h-1,3-oxazin-4-olate
CID 129770385
Guanidinium furan-2-carboxylate
CID 135397779
3,3,3-trifluoro-2-(furan-2-ylmethoxymethyl)-N'-hydroxypropanimidamide
CID 103370325
3,3,3-Trifluoro-2-(furan-2-ylmethoxymethyl)propanimidamide
CID 103370914
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate
CID 5392588

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate?
The IUPAC name of [(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate (CID 6072459) is [(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate.
What is the SMILES notation for [(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate?
The canonical SMILES for [(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate is CC(C)/C(N)=N/OC(=O)c1ccco1.
What is the InChIKey of [(Z)-(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 [(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate?
[(Z)-(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 [(Z)-(1-amino-2-methylpropylidene)amino] furan-2-carboxylate is sourced from PubChem (CID 6072459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).