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

C22H25N3O6 — CID 139125399

IUPAC2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate
SMILESCC(C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1CC[C@](C)(c2ccncc2)CC1
InChIInChI=1S/C22H25N3O6/c1-21(2,16-4-8-22(3,9-5-16)17-6-10-23-11-7-17)31-20(26)15-12-18(24(27)28)14-19(13-15)25(29)30/h6-7,10-14,16H,4-5,8-9H2,1-3H3/t16-,22-
InChIKeyRRLXZAFTRDDZTK-CIEDQVTBSA-N
MW427.46 g/mol
LogP4.98
Rot. Bonds6

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

2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate (PubChem CID 139125399) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate
PubChem CID139125399
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate
SMILESCC(C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1CC[C@](C)(c2ccncc2)CC1
InChIInChI=1S/C22H25N3O6/c1-21(2,16-4-8-22(3,9-5-16)17-6-10-23-11-7-17)31-20(26)15-12-18(24(27)28)14-19(13-15)25(29)30/h6-7,10-14,16H,4-5,8-9H2,1-3H3/t16-,22-
InChIKeyRRLXZAFTRDDZTK-CIEDQVTBSA-N
XLogP4.98
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.98
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'}

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Related Compounds

3-Nitrobenzyl isonicotinate
CID 891358
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
Tert-butyl 3-phenylpyridine-4-carboxylate
CID 91802319
Ethyl 1-[(m-nitrobenzoyl)methyl]-1-pyridinium-4-carboxylate
CID 3430202
3-Nitro-5-(pyridin-4-yl)benzoic acid
CID 46316039
3,5-Dinitrobenzoic acid: isonicotinamide: 4-toluic acid
CID 87271528
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
Methyl 4-(2-fluoro-4-pyridinyl)-3-nitrobenzoate
CID 117779117

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate?
The IUPAC name of 2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate (CID 139125399) is 2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate.
What is the SMILES notation for 2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate?
The canonical SMILES for 2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate is CC(C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1CC[C@](C)(c2ccncc2)CC1.
What is the InChIKey of 2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate?
The InChIKey is RRLXZAFTRDDZTK-CIEDQVTBSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-21(2,16-4-8-22(3,9-5-16)17-6-10-23-11-7-17)31-20(26)15-12-18(24(27)28)14-19(13-15)25(29)30/h6-7,10-14,16H,4-5,8-9H2,1-3H3/t16-,22-.
What are the key properties of 2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate?
2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate has a molecular weight of 427.46 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate is sourced from PubChem (CID 139125399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).