1-ethyl-2,5-dimethoxy-3-nitrobenzene

C10H13NO4 — CID 71106488

IUPAC1-ethyl-2,5-dimethoxy-3-nitrobenzene
SMILESCCc1cc(OC)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C10H13NO4/c1-4-7-5-8(14-2)6-9(11(12)13)10(7)15-3/h5-6H,4H2,1-3H3
InChIKeyXACFADGJCRZLRT-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.17
Rot. Bonds4

About 1-ethyl-2,5-dimethoxy-3-nitrobenzene

1-ethyl-2,5-dimethoxy-3-nitrobenzene (PubChem CID 71106488) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-ethyl-2,5-dimethoxy-3-nitrobenzene.

Molecular Properties

Compound Name1-ethyl-2,5-dimethoxy-3-nitrobenzene
PubChem CID71106488
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name1-ethyl-2,5-dimethoxy-3-nitrobenzene
SMILESCCc1cc(OC)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C10H13NO4/c1-4-7-5-8(14-2)6-9(11(12)13)10(7)15-3/h5-6H,4H2,1-3H3
InChIKeyXACFADGJCRZLRT-UHFFFAOYSA-N
XLogP2.17
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.17
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

3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine
CID 171474994
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene
CID 100942181
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
2-methoxy-1,5-dinitro-3-(nitromethyl)benzene
CID 134879641
N-ethyl-N-(4-methoxy-2,6-dinitrophenyl)hydroxylamine
CID 87512299
2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
CID 171008246
5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
CID 171007600
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
CID 171018623

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,5-dimethoxy-3-nitrobenzene?
The IUPAC name of 1-ethyl-2,5-dimethoxy-3-nitrobenzene (CID 71106488) is 1-ethyl-2,5-dimethoxy-3-nitrobenzene.
What is the SMILES notation for 1-ethyl-2,5-dimethoxy-3-nitrobenzene?
The canonical SMILES for 1-ethyl-2,5-dimethoxy-3-nitrobenzene is CCc1cc(OC)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 1-ethyl-2,5-dimethoxy-3-nitrobenzene?
The InChIKey is XACFADGJCRZLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-4-7-5-8(14-2)6-9(11(12)13)10(7)15-3/h5-6H,4H2,1-3H3.
What are the key properties of 1-ethyl-2,5-dimethoxy-3-nitrobenzene?
1-ethyl-2,5-dimethoxy-3-nitrobenzene has a molecular weight of 211.22 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,5-dimethoxy-3-nitrobenzene is sourced from PubChem (CID 71106488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).