ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene

C12H17NO4 — CID 143133344

IUPACethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
SMILESC=CCOc1cc(OC)ccc1[N+](=O)[O-].CC
InChIInChI=1S/C10H11NO4.C2H6/c1-3-6-15-10-7-8(14-2)4-5-9(10)11(12)13;1-2/h3-5,7H,1,6H2,2H3;1-2H3
InChIKeyHOVNQTAKRVNRCV-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.19
Rot. Bonds5

About ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene

ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene (PubChem CID 143133344) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene.

Molecular Properties

Compound Nameethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
PubChem CID143133344
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
SMILESC=CCOc1cc(OC)ccc1[N+](=O)[O-].CC
InChIInChI=1S/C10H11NO4.C2H6/c1-3-6-15-10-7-8(14-2)4-5-9(10)11(12)13;1-2/h3-5,7H,1,6H2,2H3;1-2H3
InChIKeyHOVNQTAKRVNRCV-UHFFFAOYSA-N
XLogP3.19
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
2-(2-bromoethoxy)-4-methoxy-1-nitrobenzene
CID 102702616
4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
4-nitro-3-prop-2-enoxybenzonitrile
CID 15549374
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
2-(5-methoxy-2-nitrophenoxy)ethanesulfonamide
CID 102703756
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
4-(5-methoxy-2-nitrophenoxy)butanehydrazide
CID 102703730

Frequently Asked Questions

What is the IUPAC name of ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene?
The IUPAC name of ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene (CID 143133344) is ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene.
What is the SMILES notation for ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene?
The canonical SMILES for ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene is C=CCOc1cc(OC)ccc1[N+](=O)[O-].CC.
What is the InChIKey of ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene?
The InChIKey is HOVNQTAKRVNRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C2H6/c1-3-6-15-10-7-8(14-2)4-5-9(10)11(12)13;1-2/h3-5,7H,1,6H2,2H3;1-2H3.
What are the key properties of ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene?
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene has a molecular weight of 239.27 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene is sourced from PubChem (CID 143133344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).