1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene

C13H17NO5 — CID 177362906

IUPAC1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene
SMILESCOC1(OC)CC(COc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17NO5/c1-17-13(18-2)7-10(8-13)9-19-12-5-3-11(4-6-12)14(15)16/h3-6,10H,7-9H2,1-2H3
InChIKeySMODFPQEJSPNPI-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.37
Rot. Bonds6

About 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene

1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene (PubChem CID 177362906) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene
PubChem CID177362906
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene
SMILESCOC1(OC)CC(COc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17NO5/c1-17-13(18-2)7-10(8-13)9-19-12-5-3-11(4-6-12)14(15)16/h3-6,10H,7-9H2,1-2H3
InChIKeySMODFPQEJSPNPI-UHFFFAOYSA-N
XLogP2.37
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[(2,2-difluorocyclopropyl)methoxy]-4-nitrobenzene
CID 67453576
cis-(1R,3S)-3-[(4-nitrophenoxy)methyl]cyclopentan-1-amine
CID 11962957
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline
CID 133433897
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
N-methyl-1-(4-nitrophenoxy)methanamine
CID 58708535
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
(4S)-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-2-one
CID 171480946
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
trimethoxy-[3-(4-nitrophenoxy)propyl]silane
CID 70700788
methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate
CID 167814083

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene?
The IUPAC name of 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene (CID 177362906) is 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene.
What is the SMILES notation for 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene?
The canonical SMILES for 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene is COC1(OC)CC(COc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene?
The InChIKey is SMODFPQEJSPNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-17-13(18-2)7-10(8-13)9-19-12-5-3-11(4-6-12)14(15)16/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene?
1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene has a molecular weight of 267.28 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene is sourced from PubChem (CID 177362906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).