methyl 3-(hydrazinylmethyl)benzoate;hydrochloride

C9H13ClN2O2 — CID 67019529

IUPACmethyl 3-(hydrazinylmethyl)benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CNN)c1.Cl
InChIInChI=1S/C9H12N2O2.ClH/c1-13-9(12)8-4-2-3-7(5-8)6-11-10;/h2-5,11H,6,10H2,1H3;1H
InChIKeyYIENSRVNOICMNG-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.86
Rot. Bonds3

About methyl 3-(hydrazinylmethyl)benzoate;hydrochloride

methyl 3-(hydrazinylmethyl)benzoate;hydrochloride (PubChem CID 67019529) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is methyl 3-(hydrazinylmethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(hydrazinylmethyl)benzoate;hydrochloride
PubChem CID67019529
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Namemethyl 3-(hydrazinylmethyl)benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CNN)c1.Cl
InChIInChI=1S/C9H12N2O2.ClH/c1-13-9(12)8-4-2-3-7(5-8)6-11-10;/h2-5,11H,6,10H2,1H3;1H
InChIKeyYIENSRVNOICMNG-UHFFFAOYSA-N
XLogP0.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-(2-aminoethyl)benzoate
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methyl 3-(aminomethyl)benzoate;molecular hydrogen
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methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 3-propylbenzoate
CID 12861009
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088
CID 70265363
CID 70265363
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydrazinylmethyl)benzoate;hydrochloride?
The IUPAC name of methyl 3-(hydrazinylmethyl)benzoate;hydrochloride (CID 67019529) is methyl 3-(hydrazinylmethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 3-(hydrazinylmethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 3-(hydrazinylmethyl)benzoate;hydrochloride is COC(=O)c1cccc(CNN)c1.Cl.
What is the InChIKey of methyl 3-(hydrazinylmethyl)benzoate;hydrochloride?
The InChIKey is YIENSRVNOICMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.ClH/c1-13-9(12)8-4-2-3-7(5-8)6-11-10;/h2-5,11H,6,10H2,1H3;1H.
What are the key properties of methyl 3-(hydrazinylmethyl)benzoate;hydrochloride?
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride has a molecular weight of 216.67 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydrazinylmethyl)benzoate;hydrochloride is sourced from PubChem (CID 67019529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).