1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid

C10H8F2N2O4 — CID 114048043

IUPAC1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Nc2c(F)cc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C10H8F2N2O4/c11-6-3-5(14(17)18)4-7(12)8(6)13-10(1-2-10)9(15)16/h3-4,13H,1-2H2,(H,15,16)
InChIKeyCLJONBQEOUROIK-UHFFFAOYSA-N
MW258.18 g/mol
LogP1.90
Rot. Bonds4

About 1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid

1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid (PubChem CID 114048043) has the molecular formula C10H8F2N2O4 and a molecular weight of 258.18 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid
PubChem CID114048043
Molecular FormulaC10H8F2N2O4
Molecular Weight258.18 g/mol
Exact Mass258.05
IUPAC Name1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Nc2c(F)cc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C10H8F2N2O4/c11-6-3-5(14(17)18)4-7(12)8(6)13-10(1-2-10)9(15)16/h3-4,13H,1-2H2,(H,15,16)
InChIKeyCLJONBQEOUROIK-UHFFFAOYSA-N
XLogP1.90
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,6-difluoro-4-nitroanilino)cyclobutyl]methanol
CID 103828751
N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine
CID 113338219
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
CID 62533137
2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol
CID 104952979
1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid
CID 63749161
3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol
CID 103847690
2-[2-(2,6-difluoro-4-nitroanilino)ethoxy]acetic acid
CID 114048045
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334
4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 115981031
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 116736603
1-[(4-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 81164674

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid (CID 114048043) is 1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid is O=C(O)C1(Nc2c(F)cc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid?
The InChIKey is CLJONBQEOUROIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O4/c11-6-3-5(14(17)18)4-7(12)8(6)13-10(1-2-10)9(15)16/h3-4,13H,1-2H2,(H,15,16).
What are the key properties of 1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid?
1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid has a molecular weight of 258.18 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114048043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).