(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate

C22H25N3O6 — CID 139125401

IUPAC(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate
SMILESCC(C)C1CCC(COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1
InChIInChI=1S/C22H25N3O6/c1-15(2)16-3-7-22(8-4-16,18-5-9-23-10-6-18)14-31-21(26)17-11-19(24(27)28)13-20(12-17)25(29)30/h5-6,9-13,15-16H,3-4,7-8,14H2,1-2H3
InChIKeyZRWBAAYHCVAHKV-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.84
Rot. Bonds7

About (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate

(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate (PubChem CID 139125401) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate
PubChem CID139125401
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate
SMILESCC(C)C1CCC(COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1
InChIInChI=1S/C22H25N3O6/c1-15(2)16-3-7-22(8-4-16,18-5-9-23-10-6-18)14-31-21(26)17-11-19(24(27)28)13-20(12-17)25(29)30/h5-6,9-13,15-16H,3-4,7-8,14H2,1-2H3
InChIKeyZRWBAAYHCVAHKV-UHFFFAOYSA-N
XLogP4.84
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate 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

3-Nitrobenzyl isonicotinate
CID 891358
3-Nitrobenzyl nicotinate
CID 891433
2-(Pyridin-2-yl)ethyl 3-nitrobenzoate
CID 245608
2-(4-Methyl-3-nitrophenyl)-2-oxoethyl isonicotinate
CID 761850
Isoquinolylphenylmethyl 3,5-dinitrobenzoate
CID 3692437
Methyl 4-[2-hydroxy-2-(4-pyridin-4-ylphenyl)ethyl]-3-nitrobenzoate
CID 145975410
Ethyl 1-[(m-nitrobenzoyl)methyl]-1-pyridinium-4-carboxylate
CID 3430202
Dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate
CID 12998994
3,5-Dinitrobenzoic acid: isonicotinamide: 4-toluic acid
CID 87271528
3-Pyridin-4-ylpropyl 4-nitrobenzoate
CID 201217
4-(2-Fluoro-5-methyl-pyridin-3-yl)-3,5-dinitro-benzoic acid methyl ester
CID 58880174
Methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate
CID 104739498

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate?
The IUPAC name of (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate (CID 139125401) is (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate.
What is the SMILES notation for (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate?
The canonical SMILES for (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate is CC(C)C1CCC(COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1.
What is the InChIKey of (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate?
The InChIKey is ZRWBAAYHCVAHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-15(2)16-3-7-22(8-4-16,18-5-9-23-10-6-18)14-31-21(26)17-11-19(24(27)28)13-20(12-17)25(29)30/h5-6,9-13,15-16H,3-4,7-8,14H2,1-2H3.
What are the key properties of (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate?
(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate has a molecular weight of 427.46 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate is sourced from PubChem (CID 139125401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).