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

C10H9NO4 — CID 142496757

IUPAC5-ethynyl-1,2-dimethoxy-3-nitrobenzene
SMILESC#Cc1cc(OC)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO4/c1-4-7-5-8(11(12)13)10(15-3)9(6-7)14-2/h1,5-6H,2-3H3
InChIKeyNABFPKAJNQPHAW-UHFFFAOYSA-N
MW207.18 g/mol
LogP1.59
Rot. Bonds3

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

5-ethynyl-1,2-dimethoxy-3-nitrobenzene (PubChem CID 142496757) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is 5-ethynyl-1,2-dimethoxy-3-nitrobenzene.

Molecular Properties

Compound Name5-ethynyl-1,2-dimethoxy-3-nitrobenzene
PubChem CID142496757
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name5-ethynyl-1,2-dimethoxy-3-nitrobenzene
SMILESC#Cc1cc(OC)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO4/c1-4-7-5-8(11(12)13)10(15-3)9(6-7)14-2/h1,5-6H,2-3H3
InChIKeyNABFPKAJNQPHAW-UHFFFAOYSA-N
XLogP1.59
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 51.59
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
(4-cyano-2-methoxy-6-nitrophenyl) acetate
CID 19622649
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
CID 116987734
4-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
CID 116987737
4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile
CID 171020302

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1,2-dimethoxy-3-nitrobenzene?
The IUPAC name of 5-ethynyl-1,2-dimethoxy-3-nitrobenzene (CID 142496757) is 5-ethynyl-1,2-dimethoxy-3-nitrobenzene.
What is the SMILES notation for 5-ethynyl-1,2-dimethoxy-3-nitrobenzene?
The canonical SMILES for 5-ethynyl-1,2-dimethoxy-3-nitrobenzene is C#Cc1cc(OC)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 5-ethynyl-1,2-dimethoxy-3-nitrobenzene?
The InChIKey is NABFPKAJNQPHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-4-7-5-8(11(12)13)10(15-3)9(6-7)14-2/h1,5-6H,2-3H3.
What are the key properties of 5-ethynyl-1,2-dimethoxy-3-nitrobenzene?
5-ethynyl-1,2-dimethoxy-3-nitrobenzene has a molecular weight of 207.18 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1,2-dimethoxy-3-nitrobenzene is sourced from PubChem (CID 142496757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).