1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene

C15H20ClNO3 — CID 103166478

IUPAC1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene
SMILESCCOC1CC(CC(Cl)Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20ClNO3/c1-2-20-14-8-11(9-14)7-13(16)10-12-5-3-4-6-15(12)17(18)19/h3-6,11,13-14H,2,7-10H2,1H3
InChIKeyOQCQQESTJPMIRA-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.95
Rot. Bonds7

About 1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene

1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene (PubChem CID 103166478) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene
PubChem CID103166478
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene
SMILESCCOC1CC(CC(Cl)Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20ClNO3/c1-2-20-14-8-11(9-14)7-13(16)10-12-5-3-4-6-15(12)17(18)19/h3-6,11,13-14H,2,7-10H2,1H3
InChIKeyOQCQQESTJPMIRA-UHFFFAOYSA-N
XLogP3.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.95
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-chloro-3-(2-nitrophenyl)propyl]cycloheptane
CID 114458957
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene
CID 63519722
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine
CID 61078393
1-cyclohexyl-N-ethyl-3-(2-nitrophenyl)propan-2-amine
CID 61064433
1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
CID 63017424
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane
CID 114822953
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
CID 6992717
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene?
The IUPAC name of 1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene (CID 103166478) is 1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene.
What is the SMILES notation for 1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene?
The canonical SMILES for 1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene is CCOC1CC(CC(Cl)Cc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene?
The InChIKey is OQCQQESTJPMIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-2-20-14-8-11(9-14)7-13(16)10-12-5-3-4-6-15(12)17(18)19/h3-6,11,13-14H,2,7-10H2,1H3.
What are the key properties of 1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene?
1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene has a molecular weight of 297.78 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene is sourced from PubChem (CID 103166478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).