3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid

C12H17N3O4 — CID 82309877

IUPAC3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
SMILESCCCCN(CCC(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H17N3O4/c1-2-3-7-14(8-6-12(16)17)11-5-4-10(9-13-11)15(18)19/h4-5,9H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyAYCNZBJCMQUEFQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.07
Rot. Bonds8

About 3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid

3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 82309877) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID82309877
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
SMILESCCCCN(CCC(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H17N3O4/c1-2-3-7-14(8-6-12(16)17)11-5-4-10(9-13-11)15(18)19/h4-5,9H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyAYCNZBJCMQUEFQ-UHFFFAOYSA-N
XLogP2.07
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
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

3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82310195
3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
CID 82310520
N-(3,3-dimethylbutyl)-5-nitro-N-propylpyridin-2-amine
CID 20870569
2-[ethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 55124080
2-[(5-nitro-2-pyridinyl)-prop-2-enylamino]acetic acid
CID 79265032
3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82309964
N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine
CID 95968534
3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 62097858
4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile
CID 133384023
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid
CID 82309780

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid (CID 82309877) is 3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid is CCCCN(CCC(=O)O)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is AYCNZBJCMQUEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-3-7-14(8-6-12(16)17)11-5-4-10(9-13-11)15(18)19/h4-5,9H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid?
3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 82309877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).