2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene

C14H18ClNO3 — CID 43472996

IUPAC2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC2CCCCC2)c(CCl)c1
InChIInChI=1S/C14H18ClNO3/c15-9-12-8-13(16(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2
InChIKeyHARHXKVETBHTAU-UHFFFAOYSA-N
MW283.75 g/mol
LogP4.29
Rot. Bonds5

About 2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene

2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene (PubChem CID 43472996) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
PubChem CID43472996
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC2CCCCC2)c(CCl)c1
InChIInChI=1S/C14H18ClNO3/c15-9-12-8-13(16(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2
InChIKeyHARHXKVETBHTAU-UHFFFAOYSA-N
XLogP4.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(cyclobutylmethoxy)-5-nitrophenyl]methanol
CID 65458309
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
N-[[2-(cyclobutylmethoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 65458475
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-fluorobenzene
CID 107698926
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
4-bromo-2-(chloromethyl)-1-(cyclohexylmethoxy)benzene
CID 28981481
1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene
CID 66321968
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene?
The IUPAC name of 2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene (CID 43472996) is 2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene.
What is the SMILES notation for 2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene?
The canonical SMILES for 2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(OCC2CCCCC2)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene?
The InChIKey is HARHXKVETBHTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-9-12-8-13(16(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2.
What are the key properties of 2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene?
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene has a molecular weight of 283.75 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene is sourced from PubChem (CID 43472996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).