methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate

C15H18N4O6 — CID 5149855

IUPACmethyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H18N4O6/c1-25-15(20)8-10-2-4-11(5-3-10)16-17-13-7-6-12(18(21)22)9-14(13)19(23)24/h6-7,9-10,17H,2-5,8H2,1H3/b16-11-
InChIKeyKELZXWVWWJBFSL-WJDWOHSUSA-N
MW350.33 g/mol
LogP3.02
Rot. Bonds6

About methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate

methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate (PubChem CID 5149855) has the molecular formula C15H18N4O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
PubChem CID5149855
Molecular FormulaC15H18N4O6
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Namemethyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H18N4O6/c1-25-15(20)8-10-2-4-11(5-3-10)16-17-13-7-6-12(18(21)22)9-14(13)19(23)24/h6-7,9-10,17H,2-5,8H2,1H3/b16-11-
InChIKeyKELZXWVWWJBFSL-WJDWOHSUSA-N
XLogP3.02
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 2749616
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid
CID 6610708
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate (CID 5149855) is methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate is COC(=O)CC1CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate?
The InChIKey is KELZXWVWWJBFSL-WJDWOHSUSA-N. The full InChI is InChI=1S/C15H18N4O6/c1-25-15(20)8-10-2-4-11(5-3-10)16-17-13-7-6-12(18(21)22)9-14(13)19(23)24/h6-7,9-10,17H,2-5,8H2,1H3/b16-11-.
What are the key properties of methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate?
methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate has a molecular weight of 350.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate is sourced from PubChem (CID 5149855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).