(3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol

C16H18N4O5 — CID 7722150

IUPAC(3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol
SMILESO=[N+]([O-])c1ccc(NN=C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O5/c21-16-6-9-3-10(7-16)15(11(4-9)8-16)18-17-13-2-1-12(19(22)23)5-14(13)20(24)25/h1-2,5,9-11,17,21H,3-4,6-8H2/b18-15-/t9?,10-,11-,16?/m0/s1
InChIKeyQIGAXIMBSIOSMJ-IFJYXNEGSA-N
MW346.34 g/mol
LogP2.84
Rot. Bonds4

About (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol

(3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol (PubChem CID 7722150) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol.

Molecular Properties

Compound Name(3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol
PubChem CID7722150
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name(3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol
SMILESO=[N+]([O-])c1ccc(NN=C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O5/c21-16-6-9-3-10(7-16)15(11(4-9)8-16)18-17-13-2-1-12(19(22)23)5-14(13)20(24)25/h1-2,5,9-11,17,21H,3-4,6-8H2/b18-15-/t9?,10-,11-,16?/m0/s1
InChIKeyQIGAXIMBSIOSMJ-IFJYXNEGSA-N
XLogP2.84
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol 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

N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 124772229
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(1E,2R)-1-(1-adamantyl)-1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-ol
CID 7348549
N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline
CID 4546008
2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
CID 90481939
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904
N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 99844929
N-[(Z)-[(1R,2S,3R,5S,6R,7S,8R,9R,10R)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 98390185
N-[(E)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 98390186
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
CID 7325101

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol?
The IUPAC name of (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol (CID 7722150) is (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol.
What is the SMILES notation for (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol?
The canonical SMILES for (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol is O=[N+]([O-])c1ccc(NN=C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c([N+](=O)[O-])c1.
What is the InChIKey of (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol?
The InChIKey is QIGAXIMBSIOSMJ-IFJYXNEGSA-N. The full InChI is InChI=1S/C16H18N4O5/c21-16-6-9-3-10(7-16)15(11(4-9)8-16)18-17-13-2-1-12(19(22)23)5-14(13)20(24)25/h1-2,5,9-11,17,21H,3-4,6-8H2/b18-15-/t9?,10-,11-,16?/m0/s1.
What are the key properties of (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol?
(3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol has a molecular weight of 346.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol is sourced from PubChem (CID 7722150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).