2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene

C16H21BrClNO2 — CID 79556177

IUPAC2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene
SMILESCC(C)C1CCC(Br)C(Cc2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21BrClNO2/c1-10(2)11-3-5-15(17)12(7-11)8-13-9-14(18)4-6-16(13)19(20)21/h4,6,9-12,15H,3,5,7-8H2,1-2H3
InChIKeyOHFWKODXWCRMRM-UHFFFAOYSA-N
MW374.71 g/mol
LogP5.63
Rot. Bonds4

About 2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene

2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene (PubChem CID 79556177) has the molecular formula C16H21BrClNO2 and a molecular weight of 374.71 g/mol. Its IUPAC name is 2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene.

Molecular Properties

Compound Name2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene
PubChem CID79556177
Molecular FormulaC16H21BrClNO2
Molecular Weight374.71 g/mol
Exact Mass373.04
IUPAC Name2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene
SMILESCC(C)C1CCC(Br)C(Cc2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21BrClNO2/c1-10(2)11-3-5-15(17)12(7-11)8-13-9-14(18)4-6-16(13)19(20)21/h4,6,9-12,15H,3,5,7-8H2,1-2H3
InChIKeyOHFWKODXWCRMRM-UHFFFAOYSA-N
XLogP5.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.71
LogP ≤ 55.63
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-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 79555362
2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 79556325
2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene
CID 63472821
1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene
CID 63470537
4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene
CID 79580938
2-[(2-methyl-3-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 62739707
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
2-(4-chloro-2-nitrophenyl)-1-cyclopropylethanol
CID 63353057
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 79555363

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene?
The IUPAC name of 2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene (CID 79556177) is 2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene.
What is the SMILES notation for 2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene?
The canonical SMILES for 2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene is CC(C)C1CCC(Br)C(Cc2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene?
The InChIKey is OHFWKODXWCRMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO2/c1-10(2)11-3-5-15(17)12(7-11)8-13-9-14(18)4-6-16(13)19(20)21/h4,6,9-12,15H,3,5,7-8H2,1-2H3.
What are the key properties of 2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene?
2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene has a molecular weight of 374.71 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene is sourced from PubChem (CID 79556177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).