methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate

C11H13FN4O3 — CID 135190453

IUPACmethyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate
SMILES[H]/N=N/N(C)C(=O)Nc1c(F)ccc(C)c1C(=O)OC
InChIInChI=1S/C11H13FN4O3/c1-6-4-5-7(12)9(8(6)10(17)19-3)14-11(18)16(2)15-13/h4-5,13H,1-3H3,(H,14,18)/b15-13+
InChIKeyBSNMWCKSPROZAE-FYWRMAATSA-N
MW268.25 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate

methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate (PubChem CID 135190453) has the molecular formula C11H13FN4O3 and a molecular weight of 268.25 g/mol. Its IUPAC name is methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate
PubChem CID135190453
Molecular FormulaC11H13FN4O3
Molecular Weight268.25 g/mol
Exact Mass268.10
IUPAC Namemethyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate
SMILES[H]/N=N/N(C)C(=O)Nc1c(F)ccc(C)c1C(=O)OC
InChIInChI=1S/C11H13FN4O3/c1-6-4-5-7(12)9(8(6)10(17)19-3)14-11(18)16(2)15-13/h4-5,13H,1-3H3,(H,14,18)/b15-13+
InChIKeyBSNMWCKSPROZAE-FYWRMAATSA-N
XLogP2.33
TPSA94.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate?
The IUPAC name of methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate (CID 135190453) is methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate.
What is the SMILES notation for methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate?
The canonical SMILES for methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate is [H]/N=N/N(C)C(=O)Nc1c(F)ccc(C)c1C(=O)OC.
What is the InChIKey of methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate?
The InChIKey is BSNMWCKSPROZAE-FYWRMAATSA-N. The full InChI is InChI=1S/C11H13FN4O3/c1-6-4-5-7(12)9(8(6)10(17)19-3)14-11(18)16(2)15-13/h4-5,13H,1-3H3,(H,14,18)/b15-13+.
What are the key properties of methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate?
methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate has a molecular weight of 268.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate is sourced from PubChem (CID 135190453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).