methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate

C16H16FN3O2 — CID 130385959

IUPACmethyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/N=C(\NN)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C16H16FN3O2/c1-10-9-12(16(21)22-2)5-8-14(10)19-15(20-18)11-3-6-13(17)7-4-11/h3-9H,18H2,1-2H3,(H,19,20)
InChIKeyLWLNHJGJMLLPQM-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.46
Rot. Bonds3

About methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate

methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate (PubChem CID 130385959) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate
PubChem CID130385959
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Namemethyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/N=C(\NN)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C16H16FN3O2/c1-10-9-12(16(21)22-2)5-8-14(10)19-15(20-18)11-3-6-13(17)7-4-11/h3-9H,18H2,1-2H3,(H,19,20)
InChIKeyLWLNHJGJMLLPQM-UHFFFAOYSA-N
XLogP2.46
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
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CID 170307924
CID 170307924
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methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride
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1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate
CID 143429119
methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate
CID 3955104
methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
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CID 162059999

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate (CID 130385959) is methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate is COC(=O)c1ccc(/N=C(\NN)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate?
The InChIKey is LWLNHJGJMLLPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-10-9-12(16(21)22-2)5-8-14(10)19-15(20-18)11-3-6-13(17)7-4-11/h3-9H,18H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate?
methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate has a molecular weight of 301.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate is sourced from PubChem (CID 130385959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).