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

C9H11N3O4 — CID 62675905

IUPAC2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
SMILESCC(CNc1ncccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H11N3O4/c1-6(9(13)14)5-11-8-7(12(15)16)3-2-4-10-8/h2-4,6H,5H2,1H3,(H,10,11)(H,13,14)
InChIKeyBPBNTEPXUOEQFU-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.12
Rot. Bonds5

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

2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 62675905) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID62675905
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
SMILESCC(CNc1ncccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H11N3O4/c1-6(9(13)14)5-11-8-7(12(15)16)3-2-4-10-8/h2-4,6H,5H2,1H3,(H,10,11)(H,13,14)
InChIKeyBPBNTEPXUOEQFU-UHFFFAOYSA-N
XLogP1.12
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.12
H-Bond Donors ≤ 52
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-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 22954656
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
3-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 54899365
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
3-nitro-N-(3-phenylbutyl)pyridin-2-amine
CID 62404040
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid (CID 62675905) is 2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid is CC(CNc1ncccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is BPBNTEPXUOEQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-6(9(13)14)5-11-8-7(12(15)16)3-2-4-10-8/h2-4,6H,5H2,1H3,(H,10,11)(H,13,14).
What are the key properties of 2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid?
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 225.20 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 62675905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).