(3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate

C10H12FN3O2 — CID 174681982

IUPAC(3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate
SMILESCc1c(F)cccc1OC(=O)CN=C(N)N
InChIInChI=1S/C10H12FN3O2/c1-6-7(11)3-2-4-8(6)16-9(15)5-14-10(12)13/h2-4H,5H2,1H3,(H4,12,13,14)
InChIKeyXDEKZICMGYNDNH-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.31
Rot. Bonds3

About (3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate

(3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate (PubChem CID 174681982) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is (3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Name(3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate
PubChem CID174681982
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name(3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate
SMILESCc1c(F)cccc1OC(=O)CN=C(N)N
InChIInChI=1S/C10H12FN3O2/c1-6-7(11)3-2-4-8(6)16-9(15)5-14-10(12)13/h2-4H,5H2,1H3,(H4,12,13,14)
InChIKeyXDEKZICMGYNDNH-UHFFFAOYSA-N
XLogP0.31
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate?
The IUPAC name of (3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate (CID 174681982) is (3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for (3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate?
The canonical SMILES for (3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate is Cc1c(F)cccc1OC(=O)CN=C(N)N.
What is the InChIKey of (3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate?
The InChIKey is XDEKZICMGYNDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2/c1-6-7(11)3-2-4-8(6)16-9(15)5-14-10(12)13/h2-4H,5H2,1H3,(H4,12,13,14).
What are the key properties of (3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate?
(3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate has a molecular weight of 225.22 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 174681982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).