2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one

C16H20ClNO3 — CID 63747176

IUPAC2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(Cc2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20ClNO3/c1-2-4-11-7-8-16(19)12(9-11)10-13-14(17)5-3-6-15(13)18(20)21/h3,5-6,11-12H,2,4,7-10H2,1H3
InChIKeyUSBYQWDFHOKOKH-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.58
Rot. Bonds5

About 2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one

2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one (PubChem CID 63747176) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one
PubChem CID63747176
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(Cc2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20ClNO3/c1-2-4-11-7-8-16(19)12(9-11)10-13-14(17)5-3-6-15(13)18(20)21/h3,5-6,11-12H,2,4,7-10H2,1H3
InChIKeyUSBYQWDFHOKOKH-UHFFFAOYSA-N
XLogP4.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexan-1-one
CID 55186341
1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene
CID 63747195
4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one
CID 83196159
2-[(2-fluoro-3-methoxyphenyl)methyl]-4-propylcyclohexan-1-one
CID 104792635
1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
CID 107350544
2-[(N-methylanilino)methyl]-4-propylcyclohexan-1-one
CID 62612678
1-chloro-2-(3-chlorohexyl)-3-nitrobenzene
CID 63746685
N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 63745282
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
2-[(2,6-dichlorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63403409
N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985
N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63745632

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one?
The IUPAC name of 2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one (CID 63747176) is 2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one.
What is the SMILES notation for 2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one?
The canonical SMILES for 2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(Cc2c(Cl)cccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one?
The InChIKey is USBYQWDFHOKOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-4-11-7-8-16(19)12(9-11)10-13-14(17)5-3-6-15(13)18(20)21/h3,5-6,11-12H,2,4,7-10H2,1H3.
What are the key properties of 2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one?
2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one has a molecular weight of 309.79 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one is sourced from PubChem (CID 63747176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).