1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene

C16H21Cl2NO2 — CID 63747195

IUPAC1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene
SMILESCCCC1CCC(Cl)C(Cc2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21Cl2NO2/c1-2-4-11-7-8-14(17)12(9-11)10-13-15(18)5-3-6-16(13)19(20)21/h3,5-6,11-12,14H,2,4,7-10H2,1H3
InChIKeyXFZPWZFCAVENQE-UHFFFAOYSA-N
MW330.25 g/mol
LogP5.61
Rot. Bonds5

About 1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene

1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene (PubChem CID 63747195) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene
PubChem CID63747195
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Name1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene
SMILESCCCC1CCC(Cl)C(Cc2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21Cl2NO2/c1-2-4-11-7-8-14(17)12(9-11)10-13-15(18)5-3-6-16(13)19(20)21/h3,5-6,11-12,14H,2,4,7-10H2,1H3
InChIKeyXFZPWZFCAVENQE-UHFFFAOYSA-N
XLogP5.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.25
LogP ≤ 55.61
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

1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
CID 107350544
2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one
CID 63747176
1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene
CID 63461874
4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene
CID 114857916
1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63745151
4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one
CID 83196159
N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 63745282
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985
1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene
CID 63470537
N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63745632
1-chloro-2-(3-chlorohexyl)-3-nitrobenzene
CID 63746685

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene?
The IUPAC name of 1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene (CID 63747195) is 1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene?
The canonical SMILES for 1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene is CCCC1CCC(Cl)C(Cc2c(Cl)cccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene?
The InChIKey is XFZPWZFCAVENQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-2-4-11-7-8-14(17)12(9-11)10-13-15(18)5-3-6-16(13)19(20)21/h3,5-6,11-12,14H,2,4,7-10H2,1H3.
What are the key properties of 1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene?
1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene has a molecular weight of 330.25 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene is sourced from PubChem (CID 63747195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).