3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol

C10H13BrN2O4 — CID 168593383

IUPAC3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
SMILESCc1cc(Br)cc([N+](=O)[O-])c1NCC(O)CO
InChIInChI=1S/C10H13BrN2O4/c1-6-2-7(11)3-9(13(16)17)10(6)12-4-8(15)5-14/h2-3,8,12,14-15H,4-5H2,1H3
InChIKeyCOJJVLOTUKFZEG-UHFFFAOYSA-N
MW305.13 g/mol
LogP1.43
Rot. Bonds5

About 3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol

3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol (PubChem CID 168593383) has the molecular formula C10H13BrN2O4 and a molecular weight of 305.13 g/mol. Its IUPAC name is 3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
PubChem CID168593383
Molecular FormulaC10H13BrN2O4
Molecular Weight305.13 g/mol
Exact Mass304.01
IUPAC Name3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
SMILESCc1cc(Br)cc([N+](=O)[O-])c1NCC(O)CO
InChIInChI=1S/C10H13BrN2O4/c1-6-2-7(11)3-9(13(16)17)10(6)12-4-8(15)5-14/h2-3,8,12,14-15H,4-5H2,1H3
InChIKeyCOJJVLOTUKFZEG-UHFFFAOYSA-N
XLogP1.43
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 51.43
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

3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
CID 168636563
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007
3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
CID 23500034
3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
CID 91447366
(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol
CID 61142582
(4-bromo-2-methyl-6-nitrophenyl)methanol
CID 118806075
3-(2,3,5,6-tetramethylanilino)propane-1,2-diol
CID 115121873
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid
CID 176670335

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol?
The IUPAC name of 3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol (CID 168593383) is 3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol is Cc1cc(Br)cc([N+](=O)[O-])c1NCC(O)CO.
What is the InChIKey of 3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol?
The InChIKey is COJJVLOTUKFZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4/c1-6-2-7(11)3-9(13(16)17)10(6)12-4-8(15)5-14/h2-3,8,12,14-15H,4-5H2,1H3.
What are the key properties of 3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol?
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol has a molecular weight of 305.13 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol is sourced from PubChem (CID 168593383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).