methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate

C12H10F2N2O5 — CID 71940867

IUPACmethyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CC2[N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H10F2N2O5/c1-21-12(18)5-2-9(8(14)4-7(5)13)15-11(17)6-3-10(6)16(19)20/h2,4,6,10H,3H2,1H3,(H,15,17)
InChIKeyCOKTYXHKPZOBLT-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.36
Rot. Bonds4

About methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate

methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate (PubChem CID 71940867) has the molecular formula C12H10F2N2O5 and a molecular weight of 300.22 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate
PubChem CID71940867
Molecular FormulaC12H10F2N2O5
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Namemethyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CC2[N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H10F2N2O5/c1-21-12(18)5-2-9(8(14)4-7(5)13)15-11(17)6-3-10(6)16(19)20/h2,4,6,10H,3H2,1H3,(H,15,17)
InChIKeyCOKTYXHKPZOBLT-UHFFFAOYSA-N
XLogP1.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
CID 63006548
methyl 2,4-difluoro-5-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]benzoate
CID 78869714
methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102778214
methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate
CID 43712858
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate
CID 167021138
methyl 5-(2,3-dihydro-1-benzofuran-2-carbonylamino)-2,4-difluorobenzoate
CID 24659375
methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 4-fluoro-5-methoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 138013256
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate (CID 71940867) is methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)C2CC2[N+](=O)[O-])c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate?
The InChIKey is COKTYXHKPZOBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O5/c1-21-12(18)5-2-9(8(14)4-7(5)13)15-11(17)6-3-10(6)16(19)20/h2,4,6,10H,3H2,1H3,(H,15,17).
What are the key properties of methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate?
methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate has a molecular weight of 300.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate is sourced from PubChem (CID 71940867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).