[(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea

C13H24N4O4 — CID 93488725

IUPAC[(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea
SMILESCCC[C@@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N\NC(N)=O)C1
InChIInChI=1S/C13H24N4O4/c1-4-5-13(17(20)21)7-6-12(3,19)10(8-13)9(2)15-16-11(14)18/h10,19H,4-8H2,1-3H3,(H3,14,16,18)/b15-9-/t10-,12+,13+/m0/s1
InChIKeyZULOSMOAFIZNFR-VFRIPEGASA-N
MW300.36 g/mol
LogP1.40
Rot. Bonds5

About [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea

[(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea (PubChem CID 93488725) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea
PubChem CID93488725
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name[(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea
SMILESCCC[C@@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N\NC(N)=O)C1
InChIInChI=1S/C13H24N4O4/c1-4-5-13(17(20)21)7-6-12(3,19)10(8-13)9(2)15-16-11(14)18/h10,19H,4-8H2,1-3H3,(H3,14,16,18)/b15-9-/t10-,12+,13+/m0/s1
InChIKeyZULOSMOAFIZNFR-VFRIPEGASA-N
XLogP1.40
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea with MolForge

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Related Compounds

1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone
CID 101062574
1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone
CID 101062581
1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone
CID 101062589
[(Z)-1-[(1S,2S)-2-tert-butyl-2-methylcyclopropyl]ethylideneamino]urea
CID 5405593
[1-(3-ethyl-2,2-dipropylcyclopropyl)ethylideneamino]urea
CID 542078
3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 23424248
[1-[(1S,3R)-2,2,3-tripropylcyclopropyl]ethylideneamino]urea
CID 129431224
[(Z)-1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethylideneamino]urea
CID 11897566
[(Z)-1-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylideneamino]urea
CID 7324857
[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea
CID 92526529
(propan-2-ylideneamino)urea;sulfane;urea
CID 174867107
[(Z)-hexan-2-ylideneamino]urea
CID 6152474

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea?
The IUPAC name of [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea (CID 93488725) is [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea.
What is the SMILES notation for [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea?
The canonical SMILES for [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea is CCC[C@@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N\NC(N)=O)C1.
What is the InChIKey of [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea?
The InChIKey is ZULOSMOAFIZNFR-VFRIPEGASA-N. The full InChI is InChI=1S/C13H24N4O4/c1-4-5-13(17(20)21)7-6-12(3,19)10(8-13)9(2)15-16-11(14)18/h10,19H,4-8H2,1-3H3,(H3,14,16,18)/b15-9-/t10-,12+,13+/m0/s1.
What are the key properties of [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea?
[(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea has a molecular weight of 300.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea is sourced from PubChem (CID 93488725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).