N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide

C10H10F2N2O5 — CID 65315195

IUPACN-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
SMILESO=C(NC(CO)CO)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C10H10F2N2O5/c11-7-2-8(12)9(14(18)19)1-6(7)10(17)13-5(3-15)4-16/h1-2,5,15-16H,3-4H2,(H,13,17)
InChIKeyNZSULNNQPVNERI-UHFFFAOYSA-N
MW276.19 g/mol
LogP-0.04
Rot. Bonds5

About N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide

N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide (PubChem CID 65315195) has the molecular formula C10H10F2N2O5 and a molecular weight of 276.19 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
PubChem CID65315195
Molecular FormulaC10H10F2N2O5
Molecular Weight276.19 g/mol
Exact Mass276.06
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
SMILESO=C(NC(CO)CO)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C10H10F2N2O5/c11-7-2-8(12)9(14(18)19)1-6(7)10(17)13-5(3-15)4-16/h1-2,5,15-16H,3-4H2,(H,13,17)
InChIKeyNZSULNNQPVNERI-UHFFFAOYSA-N
XLogP-0.04
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
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

2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 106352916
N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 65315617
2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
CID 107866615
(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823054
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705350
3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64672093
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
N-(1-cyclopropylpropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699393
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
CID 106305789

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide (CID 65315195) is N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide is O=C(NC(CO)CO)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide?
The InChIKey is NZSULNNQPVNERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O5/c11-7-2-8(12)9(14(18)19)1-6(7)10(17)13-5(3-15)4-16/h1-2,5,15-16H,3-4H2,(H,13,17).
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide?
N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide has a molecular weight of 276.19 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide is sourced from PubChem (CID 65315195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).