2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid

C14H16N4O6S — CID 6610708

IUPAC2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid
SMILESO=C(O)CSC1CCCCC1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O6S/c19-14(20)8-25-13-4-2-1-3-11(13)16-15-10-6-5-9(17(21)22)7-12(10)18(23)24/h5-7,13,15H,1-4,8H2,(H,19,20)
InChIKeyBWDZQBFGJQBJFT-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.03
Rot. Bonds7

About 2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid

2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid (PubChem CID 6610708) has the molecular formula C14H16N4O6S and a molecular weight of 368.37 g/mol. Its IUPAC name is 2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid
PubChem CID6610708
Molecular FormulaC14H16N4O6S
Molecular Weight368.37 g/mol
Exact Mass368.08
IUPAC Name2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid
SMILESO=C(O)CSC1CCCCC1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O6S/c19-14(20)8-25-13-4-2-1-3-11(13)16-15-10-6-5-9(17(21)22)7-12(10)18(23)24/h5-7,13,15H,1-4,8H2,(H,19,20)
InChIKeyBWDZQBFGJQBJFT-UHFFFAOYSA-N
XLogP3.03
TPSA147.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
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'}

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Related Compounds

(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
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98528154
N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline
CID 3089059
methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
CID 5149855
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]cyclohexane-1-carboxylic acid
CID 54612165
2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
CID 90481939

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid (CID 6610708) is 2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid is O=C(O)CSC1CCCCC1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid?
The InChIKey is BWDZQBFGJQBJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6S/c19-14(20)8-25-13-4-2-1-3-11(13)16-15-10-6-5-9(17(21)22)7-12(10)18(23)24/h5-7,13,15H,1-4,8H2,(H,19,20).
What are the key properties of 2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid?
2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid has a molecular weight of 368.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid is sourced from PubChem (CID 6610708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).