1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene

C10H9F2NO2 — CID 147694949

IUPAC1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cc(F)c([N+](=O)[O-])c(F)c1C
InChIInChI=1S/C10H9F2NO2/c1-5(2)7-4-8(11)10(13(14)15)9(12)6(7)3/h4H,1H2,2-3H3
InChIKeyGRSGSAMFHSOISO-UHFFFAOYSA-N
MW213.18 g/mol
LogP3.21
Rot. Bonds2

About 1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene

1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene (PubChem CID 147694949) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene
PubChem CID147694949
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cc(F)c([N+](=O)[O-])c(F)c1C
InChIInChI=1S/C10H9F2NO2/c1-5(2)7-4-8(11)10(13(14)15)9(12)6(7)3/h4H,1H2,2-3H3
InChIKeyGRSGSAMFHSOISO-UHFFFAOYSA-N
XLogP3.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
2,5-difluoro-4-methyl-3-nitrobenzamide
CID 169268617
2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene
CID 70317435
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone
CID 143019246
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
4-fluoro-2-methyl-3-nitrobenzoyl chloride
CID 131056028
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
1,3-difluoro-5-iodo-2,4-dinitrobenzene
CID 87535078
4-fluoro-3-methyl-2-nitrobenzamide
CID 131120224
3,5-difluoro-2-nitrobenzoic acid
CID 2783365

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene?
The IUPAC name of 1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene (CID 147694949) is 1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene?
The canonical SMILES for 1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene is C=C(C)c1cc(F)c([N+](=O)[O-])c(F)c1C.
What is the InChIKey of 1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene?
The InChIKey is GRSGSAMFHSOISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-5(2)7-4-8(11)10(13(14)15)9(12)6(7)3/h4H,1H2,2-3H3.
What are the key properties of 1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene?
1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene has a molecular weight of 213.18 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene is sourced from PubChem (CID 147694949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).