4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid

C12H12F2N2O5 — CID 104699070

IUPAC4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(F)c([N+](=O)[O-])cc1F)CC(=O)O
InChIInChI=1S/C12H12F2N2O5/c1-6(2-11(17)18)5-15-12(19)7-3-9(14)10(16(20)21)4-8(7)13/h3-4,6H,2,5H2,1H3,(H,15,19)(H,17,18)
InChIKeyRLHQSKMEBMLODT-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.71
Rot. Bonds6

About 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid

4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 104699070) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
PubChem CID104699070
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(F)c([N+](=O)[O-])cc1F)CC(=O)O
InChIInChI=1S/C12H12F2N2O5/c1-6(2-11(17)18)5-15-12(19)7-3-9(14)10(16(20)21)4-8(7)13/h3-4,6H,2,5H2,1H3,(H,15,19)(H,17,18)
InChIKeyRLHQSKMEBMLODT-UHFFFAOYSA-N
XLogP1.71
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.71
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

4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 82782525
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705350
4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 113342355
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
N-(1-cyclopropylpropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699393
N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62651299
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid (CID 104699070) is 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid is CC(CNC(=O)c1cc(F)c([N+](=O)[O-])cc1F)CC(=O)O.
What is the InChIKey of 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is RLHQSKMEBMLODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c1-6(2-11(17)18)5-15-12(19)7-3-9(14)10(16(20)21)4-8(7)13/h3-4,6H,2,5H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid?
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 302.23 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 104699070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).