6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid

C12H13N5O4 — CID 81447901

IUPAC6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
SMILESCn1ccnc1CCNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-16-5-4-13-10(16)2-3-14-11-9(17(20)21)6-8(7-15-11)12(18)19/h4-7H,2-3H2,1H3,(H,14,15)(H,18,19)
InChIKeyIZNVROFADBDHAH-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.08
Rot. Bonds6

About 6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid

6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81447901) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID81447901
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
SMILESCn1ccnc1CCNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-16-5-4-13-10(16)2-3-14-11-9(17(20)21)6-8(7-15-11)12(18)19/h4-7H,2-3H2,1H3,(H,14,15)(H,18,19)
InChIKeyIZNVROFADBDHAH-UHFFFAOYSA-N
XLogP1.08
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.08
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

6-[2-(2-methylpyrazol-3-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 103007389
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 62099217
6-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487
6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106237764
6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81438518
6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106161886
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitropyridin-4-amine
CID 61211864
6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447399
4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 62186633
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid (CID 81447901) is 6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid is Cn1ccnc1CCNc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is IZNVROFADBDHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-16-5-4-13-10(16)2-3-14-11-9(17(20)21)6-8(7-15-11)12(18)19/h4-7H,2-3H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid?
6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81447901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).