[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid

C10H11BrFN3O5 — CID 176670335

IUPAC[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid
SMILESO=C(O)NCC(O)CNc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrFN3O5/c11-7-1-5(12)2-8(15(19)20)9(7)13-3-6(16)4-14-10(17)18/h1-2,6,13-14,16H,3-4H2,(H,17,18)
InChIKeyVRVOQBSEEBEFKJ-UHFFFAOYSA-N
MW352.12 g/mol
LogP1.54
Rot. Bonds6

About [3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid

[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid (PubChem CID 176670335) has the molecular formula C10H11BrFN3O5 and a molecular weight of 352.12 g/mol. Its IUPAC name is [3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Name[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid
PubChem CID176670335
Molecular FormulaC10H11BrFN3O5
Molecular Weight352.12 g/mol
Exact Mass350.99
IUPAC Name[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid
SMILESO=C(O)NCC(O)CNc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrFN3O5/c11-7-1-5(12)2-8(15(19)20)9(7)13-3-6(16)4-14-10(17)18/h1-2,6,13-14,16H,3-4H2,(H,17,18)
InChIKeyVRVOQBSEEBEFKJ-UHFFFAOYSA-N
XLogP1.54
TPSA124.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.12
LogP ≤ 51.54
H-Bond Donors ≤ 54
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

1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
CID 168636563
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
2-bromo-4-fluoro-N-methyl-6-nitroaniline
CID 119017200
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene
CID 119024136
(2S)-1-(2-bromo-4,6-difluoroanilino)propan-2-ol
CID 106931841
2-(2,5-difluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 119021216
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
CID 107122103
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid?
The IUPAC name of [3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid (CID 176670335) is [3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid.
What is the SMILES notation for [3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid?
The canonical SMILES for [3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid is O=C(O)NCC(O)CNc1c(Br)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of [3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid?
The InChIKey is VRVOQBSEEBEFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFN3O5/c11-7-1-5(12)2-8(15(19)20)9(7)13-3-6(16)4-14-10(17)18/h1-2,6,13-14,16H,3-4H2,(H,17,18).
What are the key properties of [3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid?
[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid has a molecular weight of 352.12 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid is sourced from PubChem (CID 176670335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).