2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol

C10H13BrN2O4 — CID 103269521

IUPAC2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
SMILESCc1cc(NC(CO)CO)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O4/c1-6-2-9(12-7(4-14)5-15)8(11)3-10(6)13(16)17/h2-3,7,12,14-15H,4-5H2,1H3
InChIKeyGYTBTVXUULZXFV-UHFFFAOYSA-N
MW305.13 g/mol
LogP1.43
Rot. Bonds5

About 2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol

2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol (PubChem CID 103269521) has the molecular formula C10H13BrN2O4 and a molecular weight of 305.13 g/mol. Its IUPAC name is 2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
PubChem CID103269521
Molecular FormulaC10H13BrN2O4
Molecular Weight305.13 g/mol
Exact Mass304.01
IUPAC Name2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
SMILESCc1cc(NC(CO)CO)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O4/c1-6-2-9(12-7(4-14)5-15)8(11)3-10(6)13(16)17/h2-3,7,12,14-15H,4-5H2,1H3
InChIKeyGYTBTVXUULZXFV-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

2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
CID 103269531
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
(2-bromo-5-methyl-4-nitrophenyl)methanol
CID 119024875
[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol
CID 103269471
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
[2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol
CID 106362293
2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline
CID 114048091
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266
2-bromo-4-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 104815108
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
CID 104814957

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol?
The IUPAC name of 2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol (CID 103269521) is 2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol.
What is the SMILES notation for 2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol?
The canonical SMILES for 2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol is Cc1cc(NC(CO)CO)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol?
The InChIKey is GYTBTVXUULZXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4/c1-6-2-9(12-7(4-14)5-15)8(11)3-10(6)13(16)17/h2-3,7,12,14-15H,4-5H2,1H3.
What are the key properties of 2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol?
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-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 2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol is sourced from PubChem (CID 103269521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).