1-ethenyl-2-methyl-4-nitro-5-propoxybenzene

C12H15NO3 — CID 67071026

IUPAC1-ethenyl-2-methyl-4-nitro-5-propoxybenzene
SMILESC=Cc1cc(OCCC)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15NO3/c1-4-6-16-12-8-10(5-2)9(3)7-11(12)13(14)15/h5,7-8H,2,4,6H2,1,3H3
InChIKeyDAPWSZFTACEHQM-UHFFFAOYSA-N
MW221.26 g/mol
LogP3.34
Rot. Bonds5

About 1-ethenyl-2-methyl-4-nitro-5-propoxybenzene

1-ethenyl-2-methyl-4-nitro-5-propoxybenzene (PubChem CID 67071026) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-ethenyl-2-methyl-4-nitro-5-propoxybenzene.

Molecular Properties

Compound Name1-ethenyl-2-methyl-4-nitro-5-propoxybenzene
PubChem CID67071026
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-ethenyl-2-methyl-4-nitro-5-propoxybenzene
SMILESC=Cc1cc(OCCC)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15NO3/c1-4-6-16-12-8-10(5-2)9(3)7-11(12)13(14)15/h5,7-8H,2,4,6H2,1,3H3
InChIKeyDAPWSZFTACEHQM-UHFFFAOYSA-N
XLogP3.34
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-nitro-4-propoxybenzaldehyde
CID 28690176
N-ethyl-5-nitro-2,4-dipropoxyaniline
CID 96710244
1-ethenyl-2,5-dimethoxy-4-nitrobenzene
CID 54152856
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786
1-ethenyl-2-fluoro-5-methoxy-4-nitrobenzene
CID 59452963
2-(4-nitro-3-propoxyphenyl)pentan-3-ol
CID 55233757
3-nitro-4-propoxybenzoyl chloride
CID 95732806
N-(2-ethenyl-4-methyl-5-propoxyphenyl)methanimine
CID 169264096
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
4-azido-1-nitro-2-propoxybenzene
CID 80583524

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-methyl-4-nitro-5-propoxybenzene?
The IUPAC name of 1-ethenyl-2-methyl-4-nitro-5-propoxybenzene (CID 67071026) is 1-ethenyl-2-methyl-4-nitro-5-propoxybenzene.
What is the SMILES notation for 1-ethenyl-2-methyl-4-nitro-5-propoxybenzene?
The canonical SMILES for 1-ethenyl-2-methyl-4-nitro-5-propoxybenzene is C=Cc1cc(OCCC)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1-ethenyl-2-methyl-4-nitro-5-propoxybenzene?
The InChIKey is DAPWSZFTACEHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-6-16-12-8-10(5-2)9(3)7-11(12)13(14)15/h5,7-8H,2,4,6H2,1,3H3.
What are the key properties of 1-ethenyl-2-methyl-4-nitro-5-propoxybenzene?
1-ethenyl-2-methyl-4-nitro-5-propoxybenzene has a molecular weight of 221.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-methyl-4-nitro-5-propoxybenzene is sourced from PubChem (CID 67071026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).