methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate

C15H15N3O4 — CID 169384704

IUPACmethyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate
SMILESCOC(=O)c1cc(CNNc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O4/c1-22-15(19)12-7-11(8-14(9-12)18(20)21)10-16-17-13-5-3-2-4-6-13/h2-9,16-17H,10H2,1H3
InChIKeyMNBOXVQUNYWVCM-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.50
Rot. Bonds6

About methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate

methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate (PubChem CID 169384704) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate
PubChem CID169384704
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate
SMILESCOC(=O)c1cc(CNNc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O4/c1-22-15(19)12-7-11(8-14(9-12)18(20)21)10-16-17-13-5-3-2-4-6-13/h2-9,16-17H,10H2,1H3
InChIKeyMNBOXVQUNYWVCM-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 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
2-methoxy-3-nitro-5-[(2-phenylhydrazinyl)methyl]phenol
CID 169386673
1,3-dinitrobenzene;methyl benzoate
CID 174443884
3,5-dinitro-N'-phenylbenzohydrazide
CID 78774569
methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432
methyl 4-[[4-[(2-phenylhydrazinyl)methyl]phenoxy]methyl]benzoate
CID 169385691
methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate
CID 95630341
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
methyl 4-[2-[3-[(2-phenylhydrazinyl)methyl]phenoxy]ethoxy]benzoate
CID 169386933
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate
CID 5000417

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate (CID 169384704) is methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate is COC(=O)c1cc(CNNc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate?
The InChIKey is MNBOXVQUNYWVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-22-15(19)12-7-11(8-14(9-12)18(20)21)10-16-17-13-5-3-2-4-6-13/h2-9,16-17H,10H2,1H3.
What are the key properties of methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate?
methyl 3-nitro-5-[(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 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate is sourced from PubChem (CID 169384704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).