(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate

C17H22ClNO4 — CID 3638839

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C17H22ClNO4/c1-10(2)13-6-4-11(3)8-16(13)23-17(20)14-7-5-12(19(21)22)9-15(14)18/h5,7,9-11,13,16H,4,6,8H2,1-3H3
InChIKeyCZYVCGVPYRVQGM-UHFFFAOYSA-N
MW339.82 g/mol
LogP4.87
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate (PubChem CID 3638839) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
PubChem CID3638839
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C17H22ClNO4/c1-10(2)13-6-4-11(3)8-16(13)23-17(20)14-7-5-12(19(21)22)9-15(14)18/h5,7,9-11,13,16H,4,6,8H2,1-3H3
InChIKeyCZYVCGVPYRVQGM-UHFFFAOYSA-N
XLogP4.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7102779
(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate
CID 4292101
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene
CID 10661260
(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate
CID 170519195
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 25036155

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate (CID 3638839) is (5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate is CC1CCC(C(C)C)C(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate?
The InChIKey is CZYVCGVPYRVQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-10(2)13-6-4-11(3)8-16(13)23-17(20)14-7-5-12(19(21)22)9-15(14)18/h5,7,9-11,13,16H,4,6,8H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate has a molecular weight of 339.82 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 3638839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).