1-nitro-2,4-bis(prop-2-enoxy)benzene

C12H13NO4 — CID 46210791

IUPAC1-nitro-2,4-bis(prop-2-enoxy)benzene
SMILESC=CCOc1ccc([N+](=O)[O-])c(OCC=C)c1
InChIInChI=1S/C12H13NO4/c1-3-7-16-10-5-6-11(13(14)15)12(9-10)17-8-4-2/h3-6,9H,1-2,7-8H2
InChIKeyVQJSMCKXCLSGDT-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.72
Rot. Bonds7

About 1-nitro-2,4-bis(prop-2-enoxy)benzene

1-nitro-2,4-bis(prop-2-enoxy)benzene (PubChem CID 46210791) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-nitro-2,4-bis(prop-2-enoxy)benzene.

Molecular Properties

Compound Name1-nitro-2,4-bis(prop-2-enoxy)benzene
PubChem CID46210791
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1-nitro-2,4-bis(prop-2-enoxy)benzene
SMILESC=CCOc1ccc([N+](=O)[O-])c(OCC=C)c1
InChIInChI=1S/C12H13NO4/c1-3-7-16-10-5-6-11(13(14)15)12(9-10)17-8-4-2/h3-6,9H,1-2,7-8H2
InChIKeyVQJSMCKXCLSGDT-UHFFFAOYSA-N
XLogP2.72
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.72
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

ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
1-methyl-2-nitro-4-prop-2-enoxybenzene
CID 66739699
4-nitro-3-prop-2-enoxybenzonitrile
CID 15549374
N-methyl-2-nitro-5-prop-2-enoxyaniline
CID 67485059
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate
CID 174384781
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
CID 139987937
2-chloro-1-nitro-4-pent-4-enoxybenzene
CID 78992954
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2,4-bis(prop-2-enoxy)benzene?
The IUPAC name of 1-nitro-2,4-bis(prop-2-enoxy)benzene (CID 46210791) is 1-nitro-2,4-bis(prop-2-enoxy)benzene.
What is the SMILES notation for 1-nitro-2,4-bis(prop-2-enoxy)benzene?
The canonical SMILES for 1-nitro-2,4-bis(prop-2-enoxy)benzene is C=CCOc1ccc([N+](=O)[O-])c(OCC=C)c1.
What is the InChIKey of 1-nitro-2,4-bis(prop-2-enoxy)benzene?
The InChIKey is VQJSMCKXCLSGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-7-16-10-5-6-11(13(14)15)12(9-10)17-8-4-2/h3-6,9H,1-2,7-8H2.
What are the key properties of 1-nitro-2,4-bis(prop-2-enoxy)benzene?
1-nitro-2,4-bis(prop-2-enoxy)benzene has a molecular weight of 235.24 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2,4-bis(prop-2-enoxy)benzene is sourced from PubChem (CID 46210791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).