1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene

C12H14FNO2 — CID 115347811

IUPAC1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
SMILESCc1cc(/C=C(/C(C)C)[N+](=O)[O-])ccc1F
InChIInChI=1S/C12H14FNO2/c1-8(2)12(14(15)16)7-10-4-5-11(13)9(3)6-10/h4-8H,1-3H3/b12-7-
InChIKeyAMRRZXHVCMMNNQ-GHXNOFRVSA-N
MW223.25 g/mol
LogP3.41
Rot. Bonds3

About 1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene

1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene (PubChem CID 115347811) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
PubChem CID115347811
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
SMILESCc1cc(/C=C(/C(C)C)[N+](=O)[O-])ccc1F
InChIInChI=1S/C12H14FNO2/c1-8(2)12(14(15)16)7-10-4-5-11(13)9(3)6-10/h4-8H,1-3H3/b12-7-
InChIKeyAMRRZXHVCMMNNQ-GHXNOFRVSA-N
XLogP3.41
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 53.41
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

1-fluoro-2-methyl-4-(2-nitroprop-1-enyl)benzene
CID 76936147
1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347611
6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 115347740
2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 104823182
2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347703
(E)-4-(4-fluoro-3-methylphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103093183
1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347758
4-(2,2-dinitroethenyl)-1,2-dimethylbenzene
CID 21436577
(3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 69363774
3-(4-fluoro-3-methylphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340617
2-methoxy-5-[(Z)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 114938188
2-chloro-1-fluoro-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 81165656

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene (CID 115347811) is 1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene is Cc1cc(/C=C(/C(C)C)[N+](=O)[O-])ccc1F.
What is the InChIKey of 1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The InChIKey is AMRRZXHVCMMNNQ-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-8(2)12(14(15)16)7-10-4-5-11(13)9(3)6-10/h4-8H,1-3H3/b12-7-.
What are the key properties of 1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene has a molecular weight of 223.25 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 115347811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).