1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene

C16H22ClNO2 — CID 63470537

IUPAC1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene
SMILESCC(C)C1CCC(Cl)C(Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H22ClNO2/c1-11(2)12-7-8-15(17)14(9-12)10-13-5-3-4-6-16(13)18(19)20/h3-6,11-12,14-15H,7-10H2,1-2H3
InChIKeyHVKDMPVSRQELGM-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.82
Rot. Bonds4

About 1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene

1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene (PubChem CID 63470537) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene
PubChem CID63470537
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene
SMILESCC(C)C1CCC(Cl)C(Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H22ClNO2/c1-11(2)12-7-8-15(17)14(9-12)10-13-5-3-4-6-16(13)18(19)20/h3-6,11-12,14-15H,7-10H2,1-2H3
InChIKeyHVKDMPVSRQELGM-UHFFFAOYSA-N
XLogP4.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methyl-3-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 62739707
2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene
CID 79556177
2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 79555362
1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
CID 107350544
2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene
CID 63472251
2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene
CID 63472821
1-cyclopropyl-N-methyl-3-(2-nitrophenyl)propan-1-amine
CID 63354955
2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,3,5-trimethylbenzene
CID 63471293
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
1-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
CID 63544135
1-cyclopropyl-N-methyl-4-(2-nitrophenyl)butan-1-amine
CID 63355466
(1R)-1-cyclohexyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 81384906

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene?
The IUPAC name of 1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene (CID 63470537) is 1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene.
What is the SMILES notation for 1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene?
The canonical SMILES for 1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene is CC(C)C1CCC(Cl)C(Cc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene?
The InChIKey is HVKDMPVSRQELGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11(2)12-7-8-15(17)14(9-12)10-13-5-3-4-6-16(13)18(19)20/h3-6,11-12,14-15H,7-10H2,1-2H3.
What are the key properties of 1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene?
1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene has a molecular weight of 295.81 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene is sourced from PubChem (CID 63470537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).