methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate

C15H13N3O4 — CID 74861828

IUPACmethyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O4/c1-22-15(19)12-4-2-11(3-5-12)10-16-17-13-6-8-14(9-7-13)18(20)21/h2-10,17H,1H3
InChIKeySXJLQIJCIVFBJW-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.83
Rot. Bonds5

About methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate

methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate (PubChem CID 74861828) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
PubChem CID74861828
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Namemethyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O4/c1-22-15(19)12-4-2-11(3-5-12)10-16-17-13-6-8-14(9-7-13)18(20)21/h2-10,17H,1H3
InChIKeySXJLQIJCIVFBJW-UHFFFAOYSA-N
XLogP2.83
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 7329457
[4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 3560230
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
CID 46915929
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
N-[(4-nitrophenyl)methylideneamino]-4-(trifluoromethoxy)aniline
CID 67519187
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate (CID 74861828) is methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate?
The InChIKey is SXJLQIJCIVFBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-22-15(19)12-4-2-11(3-5-12)10-16-17-13-6-8-14(9-7-13)18(20)21/h2-10,17H,1H3.
What are the key properties of methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate?
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate has a molecular weight of 299.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 74861828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).