2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one

C16H20ClNO3 — CID 79556325

IUPAC2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(Cc2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20ClNO3/c1-10(2)11-3-6-16(19)13(7-11)8-12-9-14(17)4-5-15(12)18(20)21/h4-5,9-11,13H,3,6-8H2,1-2H3
InChIKeyAJOJWWZPKMKYTL-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.43
Rot. Bonds4

About 2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one

2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one (PubChem CID 79556325) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one
PubChem CID79556325
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(Cc2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20ClNO3/c1-10(2)11-3-6-16(19)13(7-11)8-12-9-14(17)4-5-15(12)18(20)21/h4-5,9-11,13H,3,6-8H2,1-2H3
InChIKeyAJOJWWZPKMKYTL-UHFFFAOYSA-N
XLogP4.43
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.43
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-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 79555362
2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene
CID 79556177
4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene
CID 79580938
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
CID 102636666
2-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 63399256
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene
CID 63470537
2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697684

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one (CID 79556325) is 2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(Cc2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is AJOJWWZPKMKYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10(2)11-3-6-16(19)13(7-11)8-12-9-14(17)4-5-15(12)18(20)21/h4-5,9-11,13H,3,6-8H2,1-2H3.
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one?
2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 309.79 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 79556325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).