[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate

C19H24N4O6 — CID 3635551

IUPAC[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)ON=C1CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O6/c24-19(20-13-6-2-1-3-7-13)29-21-17-9-5-4-8-15(17)16-11-10-14(22(25)26)12-18(16)23(27)28/h10-13,15H,1-9H2,(H,20,24)
InChIKeySJHVBDMCCFOAPF-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.58
Rot. Bonds5

About [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate

[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate (PubChem CID 3635551) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate
PubChem CID3635551
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)ON=C1CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O6/c24-19(20-13-6-2-1-3-7-13)29-21-17-9-5-4-8-15(17)16-11-10-14(22(25)26)12-18(16)23(27)28/h10-13,15H,1-9H2,(H,20,24)
InChIKeySJHVBDMCCFOAPF-UHFFFAOYSA-N
XLogP4.58
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate
CID 40822605
[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate
CID 3800724
[(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate
CID 40822602
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
7-(2,4-dinitrophenyl)azepan-2-one
CID 121009002
N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate
CID 51056886
N-cyclododecyl-4-nitrobenzamide
CID 19168070
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
N-cyclohexyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931962

Frequently Asked Questions

What is the IUPAC name of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate?
The IUPAC name of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate (CID 3635551) is [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate.
What is the SMILES notation for [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate?
The canonical SMILES for [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate is O=C(NC1CCCCC1)ON=C1CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate?
The InChIKey is SJHVBDMCCFOAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6/c24-19(20-13-6-2-1-3-7-13)29-21-17-9-5-4-8-15(17)16-11-10-14(22(25)26)12-18(16)23(27)28/h10-13,15H,1-9H2,(H,20,24).
What are the key properties of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate?
[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate has a molecular weight of 404.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate is sourced from PubChem (CID 3635551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).