2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid

C9H13BN4O5 — CID 22954656

IUPAC2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
SMILESCB(O)NC(CNc1ncccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H13BN4O5/c1-10(17)13-6(9(15)16)5-12-8-7(14(18)19)3-2-4-11-8/h2-4,6,13,17H,5H2,1H3,(H,11,12)(H,15,16)
InChIKeyGICSHZMJOHIIDL-UHFFFAOYSA-N
MW268.04 g/mol
LogP-0.45
Rot. Bonds7

About 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid

2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 22954656) has the molecular formula C9H13BN4O5 and a molecular weight of 268.04 g/mol. Its IUPAC name is 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID22954656
Molecular FormulaC9H13BN4O5
Molecular Weight268.04 g/mol
Exact Mass268.10
IUPAC Name2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
SMILESCB(O)NC(CNc1ncccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H13BN4O5/c1-10(17)13-6(9(15)16)5-12-8-7(14(18)19)3-2-4-11-8/h2-4,6,13,17H,5H2,1H3,(H,11,12)(H,15,16)
InChIKeyGICSHZMJOHIIDL-UHFFFAOYSA-N
XLogP-0.45
TPSA137.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.04
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid with MolForge

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Related Compounds

2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
4-[1-hydroxy-2-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 11608792
1-(2-chlorophenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 42909539
1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate
CID 141062498
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
3-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 54899365

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid (CID 22954656) is 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid is CB(O)NC(CNc1ncccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is GICSHZMJOHIIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN4O5/c1-10(17)13-6(9(15)16)5-12-8-7(14(18)19)3-2-4-11-8/h2-4,6,13,17H,5H2,1H3,(H,11,12)(H,15,16).
What are the key properties of 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid?
2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 268.04 g/mol, XLogP of -0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 22954656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).