3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide

C11H12N4O5 — CID 171900016

IUPAC3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide
SMILESNC(=O)CC(O)C(O)c1cnc2[nH]cc([N+](=O)[O-])c2c1
InChIInChI=1S/C11H12N4O5/c12-9(17)2-8(16)10(18)5-1-6-7(15(19)20)4-14-11(6)13-3-5/h1,3-4,8,10,16,18H,2H2,(H2,12,17)(H,13,14)
InChIKeyOBAUYCSBNJSFOA-UHFFFAOYSA-N
MW280.24 g/mol
LogP-0.26
Rot. Bonds5

About 3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide

3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide (PubChem CID 171900016) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide.

Molecular Properties

Compound Name3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide
PubChem CID171900016
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Name3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide
SMILESNC(=O)CC(O)C(O)c1cnc2[nH]cc([N+](=O)[O-])c2c1
InChIInChI=1S/C11H12N4O5/c12-9(17)2-8(16)10(18)5-1-6-7(15(19)20)4-14-11(6)13-3-5/h1,3-4,8,10,16,18H,2H2,(H2,12,17)(H,13,14)
InChIKeyOBAUYCSBNJSFOA-UHFFFAOYSA-N
XLogP-0.26
TPSA155.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
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'}

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Related Compounds

3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide
CID 171899162
5-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine
CID 53412730
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid
CID 170484350
3,4-dihydroxy-4-(5-nitro-2-pyridinyl)butanamide
CID 171899165
3,4-dihydroxy-4-[2-(methylamino)pyrimidin-5-yl]butanamide
CID 171898981
4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide
CID 171900328
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
4-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899858
methyl 2-amino-5-(4-amino-1,2-dihydroxy-4-oxobutyl)pyridine-3-carboxylate
CID 171899806
3,4-dihydroxy-4-(6-oxo-1H-pyridin-3-yl)butanamide
CID 171900236
5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 171873061

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide?
The IUPAC name of 3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide (CID 171900016) is 3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide.
What is the SMILES notation for 3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide?
The canonical SMILES for 3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide is NC(=O)CC(O)C(O)c1cnc2[nH]cc([N+](=O)[O-])c2c1.
What is the InChIKey of 3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide?
The InChIKey is OBAUYCSBNJSFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5/c12-9(17)2-8(16)10(18)5-1-6-7(15(19)20)4-14-11(6)13-3-5/h1,3-4,8,10,16,18H,2H2,(H2,12,17)(H,13,14).
What are the key properties of 3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide?
3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide has a molecular weight of 280.24 g/mol, XLogP of -0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide is sourced from PubChem (CID 171900016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).