4-methoxy-1-nitro-2-prop-2-ynoxybenzene

C10H9NO4 — CID 102703166

IUPAC4-methoxy-1-nitro-2-prop-2-ynoxybenzene
SMILESC#CCOc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-3-6-15-10-7-8(14-2)4-5-9(10)11(12)13/h1,4-5,7H,6H2,2H3
InChIKeyHGAZAHKMFLPYSZ-UHFFFAOYSA-N
MW207.18 g/mol
LogP1.62
Rot. Bonds4

About 4-methoxy-1-nitro-2-prop-2-ynoxybenzene

4-methoxy-1-nitro-2-prop-2-ynoxybenzene (PubChem CID 102703166) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is 4-methoxy-1-nitro-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name4-methoxy-1-nitro-2-prop-2-ynoxybenzene
PubChem CID102703166
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name4-methoxy-1-nitro-2-prop-2-ynoxybenzene
SMILESC#CCOc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-3-6-15-10-7-8(14-2)4-5-9(10)11(12)13/h1,4-5,7H,6H2,2H3
InChIKeyHGAZAHKMFLPYSZ-UHFFFAOYSA-N
XLogP1.62
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 51.62
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

2-(2-bromoethoxy)-4-methoxy-1-nitrobenzene
CID 102702616
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
1-nitro-2-prop-2-ynoxy-4-(trifluoromethyl)benzene
CID 167460006
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
2-(5-methoxy-2-nitrophenoxy)ethanesulfonamide
CID 102703756
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol
CID 102703848
4-(5-methoxy-2-nitrophenoxy)butanehydrazide
CID 102703730
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-nitro-2-prop-2-ynoxybenzene?
The IUPAC name of 4-methoxy-1-nitro-2-prop-2-ynoxybenzene (CID 102703166) is 4-methoxy-1-nitro-2-prop-2-ynoxybenzene.
What is the SMILES notation for 4-methoxy-1-nitro-2-prop-2-ynoxybenzene?
The canonical SMILES for 4-methoxy-1-nitro-2-prop-2-ynoxybenzene is C#CCOc1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-1-nitro-2-prop-2-ynoxybenzene?
The InChIKey is HGAZAHKMFLPYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-3-6-15-10-7-8(14-2)4-5-9(10)11(12)13/h1,4-5,7H,6H2,2H3.
What are the key properties of 4-methoxy-1-nitro-2-prop-2-ynoxybenzene?
4-methoxy-1-nitro-2-prop-2-ynoxybenzene has a molecular weight of 207.18 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-nitro-2-prop-2-ynoxybenzene is sourced from PubChem (CID 102703166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).