6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid

C12H14N4O5 — CID 81447399

IUPAC6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(CCNc1ncc(C(=O)O)cc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C12H14N4O5/c17-10(15-8-1-2-8)3-4-13-11-9(16(20)21)5-7(6-14-11)12(18)19/h5-6,8H,1-4H2,(H,13,14)(H,15,17)(H,18,19)
InChIKeyAVMFCAFECOESNG-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.77
Rot. Bonds7

About 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid

6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81447399) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
PubChem CID81447399
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(CCNc1ncc(C(=O)O)cc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C12H14N4O5/c17-10(15-8-1-2-8)3-4-13-11-9(16(20)21)5-7(6-14-11)12(18)19/h5-6,8H,1-4H2,(H,13,14)(H,15,17)(H,18,19)
InChIKeyAVMFCAFECOESNG-UHFFFAOYSA-N
XLogP0.77
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106237764
5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81438043
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446810
6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448011
6-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-N-cyclopropylpropanamide
CID 79401201
6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81437833
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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid (CID 81447399) is 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid is O=C(CCNc1ncc(C(=O)O)cc1[N+](=O)[O-])NC1CC1.
What is the InChIKey of 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is AVMFCAFECOESNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c17-10(15-8-1-2-8)3-4-13-11-9(16(20)21)5-7(6-14-11)12(18)19/h5-6,8H,1-4H2,(H,13,14)(H,15,17)(H,18,19).
What are the key properties of 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid?
6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81447399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).