CID 157118348

C20H14K3N4O8 — CID 157118348

IUPAC—
SMILESCC(=O)C(=O)c1c[nH]c2ncccc12.O=C([O-])C(=O)c1c[nH]c2ncccc12.O=CO[O-].[K+].[K+].[K]
InChIInChI=1S/C10H8N2O2.C9H6N2O3.CH2O3.3K/c1-6(13)9(14)8-5-12-10-7(8)3-2-4-11-10;12-7(9(13)14)6-4-11-8-5(6)2-1-3-10-8;2-1-4-3;;;/h2-5H,1H3,(H,11,12);1-4H,(H,10,11)(H,13,14);1,3H;;;/q;;;;2*+1/p-2
InChIKeyUIEQZBBJUYLINY-UHFFFAOYSA-L
MW555.65 g/mol
LogP-7.11
Rot. Bonds5

About CID 157118348

CID 157118348 (PubChem CID 157118348) has the molecular formula C20H14K3N4O8 and a molecular weight of 555.65 g/mol.

Molecular Properties

Compound NameCID 157118348
PubChem CID157118348
Molecular FormulaC20H14K3N4O8
Molecular Weight555.65 g/mol
Exact Mass554.97
IUPAC Name—
SMILESCC(=O)C(=O)c1c[nH]c2ncccc12.O=C([O-])C(=O)c1c[nH]c2ncccc12.O=CO[O-].[K+].[K+].[K]
InChIInChI=1S/C10H8N2O2.C9H6N2O3.CH2O3.3K/c1-6(13)9(14)8-5-12-10-7(8)3-2-4-11-10;12-7(9(13)14)6-4-11-8-5(6)2-1-3-10-8;2-1-4-3;;;/h2-5H,1H3,(H,11,12);1-4H,(H,10,11)(H,13,14);1,3H;;;/q;;;;2*+1/p-2
InChIKeyUIEQZBBJUYLINY-UHFFFAOYSA-L
XLogP-7.11
TPSA198.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 5-7.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
pyridin-2-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506817
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 62678587
N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 161285453
1H-pyrrolo[2,3-b]pyridin-3-yl formate
CID 57163255
N-propyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474919
(E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 14987264
2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate
CID 22476269
1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 91265659

Frequently Asked Questions

What is the IUPAC name of CID 157118348?
The IUPAC name of CID 157118348 (CID 157118348) is not available.
What is the SMILES notation for CID 157118348?
The canonical SMILES for CID 157118348 is CC(=O)C(=O)c1c[nH]c2ncccc12.O=C([O-])C(=O)c1c[nH]c2ncccc12.O=CO[O-].[K+].[K+].[K].
What is the InChIKey of CID 157118348?
The InChIKey is UIEQZBBJUYLINY-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2O2.C9H6N2O3.CH2O3.3K/c1-6(13)9(14)8-5-12-10-7(8)3-2-4-11-10;12-7(9(13)14)6-4-11-8-5(6)2-1-3-10-8;2-1-4-3;;;/h2-5H,1H3,(H,11,12);1-4H,(H,10,11)(H,13,14);1,3H;;;/q;;;;2*+1/p-2.
What are the key properties of CID 157118348?
CID 157118348 has a molecular weight of 555.65 g/mol, XLogP of -7.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157118348 is sourced from PubChem (CID 157118348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).