1,2-bis(cyclobutylmethoxy)-4-nitrobenzene

C16H21NO4 — CID 125465351

IUPAC1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC2CCC2)c(OCC2CCC2)c1
InChIInChI=1S/C16H21NO4/c18-17(19)14-7-8-15(20-10-12-3-1-4-12)16(9-14)21-11-13-5-2-6-13/h7-9,12-13H,1-6,10-11H2
InChIKeyDTQRQKWYVOOFMU-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.95
Rot. Bonds7

About 1,2-bis(cyclobutylmethoxy)-4-nitrobenzene

1,2-bis(cyclobutylmethoxy)-4-nitrobenzene (PubChem CID 125465351) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1,2-bis(cyclobutylmethoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
PubChem CID125465351
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC2CCC2)c(OCC2CCC2)c1
InChIInChI=1S/C16H21NO4/c18-17(19)14-7-8-15(20-10-12-3-1-4-12)16(9-14)21-11-13-5-2-6-13/h7-9,12-13H,1-6,10-11H2
InChIKeyDTQRQKWYVOOFMU-UHFFFAOYSA-N
XLogP3.95
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
CID 43472996
N-[[2-(cyclobutylmethoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 65458475
4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
CID 112745306
1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine
CID 146317632
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine
CID 63736360

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(cyclobutylmethoxy)-4-nitrobenzene?
The IUPAC name of 1,2-bis(cyclobutylmethoxy)-4-nitrobenzene (CID 125465351) is 1,2-bis(cyclobutylmethoxy)-4-nitrobenzene.
What is the SMILES notation for 1,2-bis(cyclobutylmethoxy)-4-nitrobenzene?
The canonical SMILES for 1,2-bis(cyclobutylmethoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(OCC2CCC2)c(OCC2CCC2)c1.
What is the InChIKey of 1,2-bis(cyclobutylmethoxy)-4-nitrobenzene?
The InChIKey is DTQRQKWYVOOFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-17(19)14-7-8-15(20-10-12-3-1-4-12)16(9-14)21-11-13-5-2-6-13/h7-9,12-13H,1-6,10-11H2.
What are the key properties of 1,2-bis(cyclobutylmethoxy)-4-nitrobenzene?
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene has a molecular weight of 291.35 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(cyclobutylmethoxy)-4-nitrobenzene is sourced from PubChem (CID 125465351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).