4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride

C21H34ClNO3 — CID 22899662

IUPAC4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride
SMILESO=C(Cl)C1CCC(CC2CCC(CC3CCC([N+](=O)[O-])CC3)CC2)CC1
InChIInChI=1S/C21H34ClNO3/c22-21(24)19-9-5-17(6-10-19)13-15-1-3-16(4-2-15)14-18-7-11-20(12-8-18)23(25)26/h15-20H,1-14H2
InChIKeyUPGGWEHOKYLANQ-UHFFFAOYSA-N
MW383.96 g/mol
LogP5.98
Rot. Bonds6

About 4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride

4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride (PubChem CID 22899662) has the molecular formula C21H34ClNO3 and a molecular weight of 383.96 g/mol. Its IUPAC name is 4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride
PubChem CID22899662
Molecular FormulaC21H34ClNO3
Molecular Weight383.96 g/mol
Exact Mass383.22
IUPAC Name4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride
SMILESO=C(Cl)C1CCC(CC2CCC(CC3CCC([N+](=O)[O-])CC3)CC2)CC1
InChIInChI=1S/C21H34ClNO3/c22-21(24)19-9-5-17(6-10-19)13-15-1-3-16(4-2-15)14-18-7-11-20(12-8-18)23(25)26/h15-20H,1-14H2
InChIKeyUPGGWEHOKYLANQ-UHFFFAOYSA-N
XLogP5.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.96
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride?
The IUPAC name of 4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride (CID 22899662) is 4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride.
What is the SMILES notation for 4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride?
The canonical SMILES for 4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride is O=C(Cl)C1CCC(CC2CCC(CC3CCC([N+](=O)[O-])CC3)CC2)CC1.
What is the InChIKey of 4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride?
The InChIKey is UPGGWEHOKYLANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClNO3/c22-21(24)19-9-5-17(6-10-19)13-15-1-3-16(4-2-15)14-18-7-11-20(12-8-18)23(25)26/h15-20H,1-14H2.
What are the key properties of 4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride?
4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride has a molecular weight of 383.96 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride is sourced from PubChem (CID 22899662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).