CID 158810794

C14H16BN4O8 — CID 158810794

IUPAC—
SMILESCCOC(=O)Cc1c[nH]c(=O)[nH]c1=O.O=C(O)Cc1c[nH]c(=O)[nH]c1=O.[B]
InChIInChI=1S/C8H10N2O4.C6H6N2O4.B/c1-2-14-6(11)3-5-4-9-8(13)10-7(5)12;9-4(10)1-3-2-7-6(12)8-5(3)11;/h4H,2-3H2,1H3,(H2,9,10,12,13);2H,1H2,(H,9,10)(H2,7,8,11,12);
InChIKeyBKYADUWNMGYICL-UHFFFAOYSA-N
MW379.11 g/mol
LogP-2.52
Rot. Bonds5

About CID 158810794

CID 158810794 (PubChem CID 158810794) has the molecular formula C14H16BN4O8 and a molecular weight of 379.11 g/mol.

Molecular Properties

Compound NameCID 158810794
PubChem CID158810794
Molecular FormulaC14H16BN4O8
Molecular Weight379.11 g/mol
Exact Mass379.11
IUPAC Name—
SMILESCCOC(=O)Cc1c[nH]c(=O)[nH]c1=O.O=C(O)Cc1c[nH]c(=O)[nH]c1=O.[B]
InChIInChI=1S/C8H10N2O4.C6H6N2O4.B/c1-2-14-6(11)3-5-4-9-8(13)10-7(5)12;9-4(10)1-3-2-7-6(12)8-5(3)11;/h4H,2-3H2,1H3,(H2,9,10,12,13);2H,1H2,(H,9,10)(H2,7,8,11,12);
InChIKeyBKYADUWNMGYICL-UHFFFAOYSA-N
XLogP-2.52
TPSA195.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.11
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
CID 3659581
ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate
CID 170470917
3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxypropanoic acid
CID 130387264
9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid
CID 159678656
ethyl 2-(4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
CID 135416561
ethyl 2-[5-(difluoromethyl)-4-methyl-6-oxo-1H-pyridin-3-yl]acetate
CID 133103019
ethyl 2-(2,4-dimethyl-1H-pyrrol-3-yl)acetate
CID 54026000
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid
CID 122443719
5-(diethoxyphosphorylmethyl)-1H-pyrimidine-2,4-dione
CID 10515594
4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 159092743
bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate
CID 70550921

Frequently Asked Questions

What is the IUPAC name of CID 158810794?
The IUPAC name of CID 158810794 (CID 158810794) is not available.
What is the SMILES notation for CID 158810794?
The canonical SMILES for CID 158810794 is CCOC(=O)Cc1c[nH]c(=O)[nH]c1=O.O=C(O)Cc1c[nH]c(=O)[nH]c1=O.[B].
What is the InChIKey of CID 158810794?
The InChIKey is BKYADUWNMGYICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4.C6H6N2O4.B/c1-2-14-6(11)3-5-4-9-8(13)10-7(5)12;9-4(10)1-3-2-7-6(12)8-5(3)11;/h4H,2-3H2,1H3,(H2,9,10,12,13);2H,1H2,(H,9,10)(H2,7,8,11,12);.
What are the key properties of CID 158810794?
CID 158810794 has a molecular weight of 379.11 g/mol, XLogP of -2.52, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158810794 is sourced from PubChem (CID 158810794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).