1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene

C14H19NO5 — CID 86212882

IUPAC1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene
SMILESCOc1cc(C=C(C)[N+](=O)[O-])cc(OC)c1OC(C)C
InChIInChI=1S/C14H19NO5/c1-9(2)20-14-12(18-4)7-11(8-13(14)19-5)6-10(3)15(16)17/h6-9H,1-5H3
InChIKeyWPFJTDLXASLQAL-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.13
Rot. Bonds6

About 1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene

1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene (PubChem CID 86212882) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene
PubChem CID86212882
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene
SMILESCOc1cc(C=C(C)[N+](=O)[O-])cc(OC)c1OC(C)C
InChIInChI=1S/C14H19NO5/c1-9(2)20-14-12(18-4)7-11(8-13(14)19-5)6-10(3)15(16)17/h6-9H,1-5H3
InChIKeyWPFJTDLXASLQAL-UHFFFAOYSA-N
XLogP3.13
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683
2-bromo-6-methoxy-4-[(E)-2-nitroprop-1-enyl]phenol
CID 5290152
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 15410462
1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene
CID 620061
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126223192
methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71335673
1,3-dichloro-5-(2-nitroprop-1-enyl)benzene
CID 76913009
[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate
CID 54447200
1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene?
The IUPAC name of 1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene (CID 86212882) is 1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene.
What is the SMILES notation for 1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene?
The canonical SMILES for 1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene is COc1cc(C=C(C)[N+](=O)[O-])cc(OC)c1OC(C)C.
What is the InChIKey of 1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene?
The InChIKey is WPFJTDLXASLQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(2)20-14-12(18-4)7-11(8-13(14)19-5)6-10(3)15(16)17/h6-9H,1-5H3.
What are the key properties of 1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene?
1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene has a molecular weight of 281.31 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene is sourced from PubChem (CID 86212882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).