1,3-difluoro-5-methyl-2-nitrobenzene

C7H5F2NO2 — CID 56924441

IUPAC1,3-difluoro-5-methyl-2-nitrobenzene
SMILESCc1cc(F)c([N+](=O)[O-])c(F)c1
InChIInChI=1S/C7H5F2NO2/c1-4-2-5(8)7(10(11)12)6(9)3-4/h2-3H,1H3
InChIKeyRCDKCOBKMXBXAU-UHFFFAOYSA-N
MW173.12 g/mol
LogP2.18
Rot. Bonds1

About 1,3-difluoro-5-methyl-2-nitrobenzene

1,3-difluoro-5-methyl-2-nitrobenzene (PubChem CID 56924441) has the molecular formula C7H5F2NO2 and a molecular weight of 173.12 g/mol. Its IUPAC name is 1,3-difluoro-5-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1,3-difluoro-5-methyl-2-nitrobenzene
PubChem CID56924441
Molecular FormulaC7H5F2NO2
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name1,3-difluoro-5-methyl-2-nitrobenzene
SMILESCc1cc(F)c([N+](=O)[O-])c(F)c1
InChIInChI=1S/C7H5F2NO2/c1-4-2-5(8)7(10(11)12)6(9)3-4/h2-3H,1H3
InChIKeyRCDKCOBKMXBXAU-UHFFFAOYSA-N
XLogP2.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 52.18
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-Nitrotoluene
CID 6944
3-Nitrotoluene
CID 7422
4-Nitrotoluene
CID 7473
m-(Trifluoromethyl)nitrobenzene
CID 7386
2-Nitro-alpha,alpha,alpha-trifluorotoluene
CID 9795
4-Nitrostilbene
CID 639659
4-Ethylnitrobenzene
CID 7480
4-Isopropylnitrobenzene
CID 15749
2-Nitromesitylene
CID 69051
1-Ethenyl-4-nitrobenzene
CID 7481
alpha-Iodo-p-nitrotoluene
CID 76598
P-Nitrobenzotrifluoride
CID 9821

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methyl-2-nitrobenzene?
The IUPAC name of 1,3-difluoro-5-methyl-2-nitrobenzene (CID 56924441) is 1,3-difluoro-5-methyl-2-nitrobenzene.
What is the SMILES notation for 1,3-difluoro-5-methyl-2-nitrobenzene?
The canonical SMILES for 1,3-difluoro-5-methyl-2-nitrobenzene is Cc1cc(F)c([N+](=O)[O-])c(F)c1.
What is the InChIKey of 1,3-difluoro-5-methyl-2-nitrobenzene?
The InChIKey is RCDKCOBKMXBXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO2/c1-4-2-5(8)7(10(11)12)6(9)3-4/h2-3H,1H3.
What are the key properties of 1,3-difluoro-5-methyl-2-nitrobenzene?
1,3-difluoro-5-methyl-2-nitrobenzene has a molecular weight of 173.12 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methyl-2-nitrobenzene is sourced from PubChem (CID 56924441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).