methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate

C11H13BrN2O5 — CID 172538827

IUPACmethyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc(Br)c(N[C@H](C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O5/c1-6(5-15)13-10-8(12)3-7(11(16)19-2)4-9(10)14(17)18/h3-4,6,13,15H,5H2,1-2H3/t6-/m1/s1
InChIKeyMJDHUIVEVWCDSI-ZCFIWIBFSA-N
MW333.14 g/mol
LogP1.94
Rot. Bonds5

About methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate

methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate (PubChem CID 172538827) has the molecular formula C11H13BrN2O5 and a molecular weight of 333.14 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate
PubChem CID172538827
Molecular FormulaC11H13BrN2O5
Molecular Weight333.14 g/mol
Exact Mass332.00
IUPAC Namemethyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc(Br)c(N[C@H](C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O5/c1-6(5-15)13-10-8(12)3-7(11(16)19-2)4-9(10)14(17)18/h3-4,6,13,15H,5H2,1-2H3/t6-/m1/s1
InChIKeyMJDHUIVEVWCDSI-ZCFIWIBFSA-N
XLogP1.94
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888
(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 121271765
methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate
CID 176811765
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate
CID 168540750
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate?
The IUPAC name of methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate (CID 172538827) is methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate?
The canonical SMILES for methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate is COC(=O)c1cc(Br)c(N[C@H](C)CO)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate?
The InChIKey is MJDHUIVEVWCDSI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H13BrN2O5/c1-6(5-15)13-10-8(12)3-7(11(16)19-2)4-9(10)14(17)18/h3-4,6,13,15H,5H2,1-2H3/t6-/m1/s1.
What are the key properties of methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate?
methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate has a molecular weight of 333.14 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate is sourced from PubChem (CID 172538827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).