methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate

C9H10BrN3O5 — CID 103519781

IUPACmethyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O5/c1-18-9(15)6(4-14)12-8-5(10)2-11-3-7(8)13(16)17/h2-3,6,14H,4H2,1H3,(H,11,12)
InChIKeyFDDPDZUVOMMELR-UHFFFAOYSA-N
MW320.10 g/mol
LogP0.70
Rot. Bonds5

About methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate

methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate (PubChem CID 103519781) has the molecular formula C9H10BrN3O5 and a molecular weight of 320.10 g/mol. Its IUPAC name is methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate
PubChem CID103519781
Molecular FormulaC9H10BrN3O5
Molecular Weight320.10 g/mol
Exact Mass318.98
IUPAC Namemethyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O5/c1-18-9(15)6(4-14)12-8-5(10)2-11-3-7(8)13(16)17/h2-3,6,14H,4H2,1H3,(H,11,12)
InChIKeyFDDPDZUVOMMELR-UHFFFAOYSA-N
XLogP0.70
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.10
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
CID 62005492
2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103519311
3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine
CID 114202605
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
2-[(3-bromo-5-nitro-4-pyridinyl)amino]-N-propylacetamide
CID 103877884
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106253550
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine
CID 103519110

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate (CID 103519781) is methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)Nc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate?
The InChIKey is FDDPDZUVOMMELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O5/c1-18-9(15)6(4-14)12-8-5(10)2-11-3-7(8)13(16)17/h2-3,6,14H,4H2,1H3,(H,11,12).
What are the key properties of methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate?
methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate has a molecular weight of 320.10 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 103519781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).