methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate

C15H15N3O4 — CID 169386668

IUPACmethyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate
SMILESCOC(=O)c1c(CNNc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c1-22-15(19)14-11(6-5-9-13(14)18(20)21)10-16-17-12-7-3-2-4-8-12/h2-9,16-17H,10H2,1H3
InChIKeyQPPZKVZWUKXCOE-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate

methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate (PubChem CID 169386668) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate
PubChem CID169386668
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate
SMILESCOC(=O)c1c(CNNc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c1-22-15(19)14-11(6-5-9-13(14)18(20)21)10-16-17-12-7-3-2-4-8-12/h2-9,16-17H,10H2,1H3
InChIKeyQPPZKVZWUKXCOE-UHFFFAOYSA-N
XLogP2.50
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate
CID 101043021
methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate
CID 169384704
4-nitro-6-[(2-phenylhydrazinyl)methyl]benzene-1,3-diol
CID 169386178
4-methyl-2-nitro-6-[(2-phenylhydrazinyl)methyl]phenol
CID 169385221
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-bromo-6-[(2-phenylhydrazinyl)methyl]benzoic acid
CID 169387165
2-fluoro-6-[(2-phenylhydrazinyl)methyl]benzoic acid
CID 169387158

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate?
The IUPAC name of methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate (CID 169386668) is methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate.
What is the SMILES notation for methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate?
The canonical SMILES for methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate is COC(=O)c1c(CNNc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate?
The InChIKey is QPPZKVZWUKXCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-22-15(19)14-11(6-5-9-13(14)18(20)21)10-16-17-12-7-3-2-4-8-12/h2-9,16-17H,10H2,1H3.
What are the key properties of methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate?
methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate has a molecular weight of 301.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate is sourced from PubChem (CID 169386668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).