1-fluoro-3-(2-nitroprop-1-enyl)benzene

C9H8FNO2 — CID 74315808

IUPAC1-fluoro-3-(2-nitroprop-1-enyl)benzene
SMILESCC(=Cc1cccc(F)c1)[N+](=O)[O-]
InChIInChI=1S/C9H8FNO2/c1-7(11(12)13)5-8-3-2-4-9(10)6-8/h2-6H,1H3
InChIKeyOBBJCFSPKQMJEN-UHFFFAOYSA-N
MW181.17 g/mol
LogP2.46
Rot. Bonds2

About 1-fluoro-3-(2-nitroprop-1-enyl)benzene

1-fluoro-3-(2-nitroprop-1-enyl)benzene (PubChem CID 74315808) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 1-fluoro-3-(2-nitroprop-1-enyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(2-nitroprop-1-enyl)benzene
PubChem CID74315808
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name1-fluoro-3-(2-nitroprop-1-enyl)benzene
SMILESCC(=Cc1cccc(F)c1)[N+](=O)[O-]
InChIInChI=1S/C9H8FNO2/c1-7(11(12)13)5-8-3-2-4-9(10)6-8/h2-6H,1H3
InChIKeyOBBJCFSPKQMJEN-UHFFFAOYSA-N
XLogP2.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 52.46
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-nitroprop-1-enylbenzene
CID 12807
1-fluoro-2-methyl-4-(2-nitroprop-1-enyl)benzene
CID 76936147
2-chloro-1-fluoro-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 81165656
1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
CID 24721448
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene
CID 21160899
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enamide
CID 143272339
2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene
CID 57466812
1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 24721025
1-fluoro-3-[(E)-2,3,3,3-tetrafluoroprop-1-enyl]benzene
CID 165485333
4-[(Z)-2-nitroprop-1-enyl]phenol
CID 5371883
4-fluoro-1-(3-nitrophenyl)-2-[(E)-2-nitroprop-1-enyl]benzene
CID 172579003

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(2-nitroprop-1-enyl)benzene?
The IUPAC name of 1-fluoro-3-(2-nitroprop-1-enyl)benzene (CID 74315808) is 1-fluoro-3-(2-nitroprop-1-enyl)benzene.
What is the SMILES notation for 1-fluoro-3-(2-nitroprop-1-enyl)benzene?
The canonical SMILES for 1-fluoro-3-(2-nitroprop-1-enyl)benzene is CC(=Cc1cccc(F)c1)[N+](=O)[O-].
What is the InChIKey of 1-fluoro-3-(2-nitroprop-1-enyl)benzene?
The InChIKey is OBBJCFSPKQMJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-7(11(12)13)5-8-3-2-4-9(10)6-8/h2-6H,1H3.
What are the key properties of 1-fluoro-3-(2-nitroprop-1-enyl)benzene?
1-fluoro-3-(2-nitroprop-1-enyl)benzene has a molecular weight of 181.17 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2-nitroprop-1-enyl)benzene is sourced from PubChem (CID 74315808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).