CID 159556955

C7H11BNO3 — CID 159556955

IUPAC—
SMILESCNC(=O)/C(C)=C(/C)C(=O)O.[B]
InChIInChI=1S/C7H11NO3.B/c1-4(6(9)8-3)5(2)7(10)11;/h1-3H3,(H,8,9)(H,10,11);/b5-4-;
InChIKeyMMJNYHPBQVRRDK-MKWAYWHRSA-N
MW167.98 g/mol
LogP-0.23
Rot. Bonds2

About CID 159556955

CID 159556955 (PubChem CID 159556955) has the molecular formula C7H11BNO3 and a molecular weight of 167.98 g/mol.

Molecular Properties

Compound NameCID 159556955
PubChem CID159556955
Molecular FormulaC7H11BNO3
Molecular Weight167.98 g/mol
Exact Mass168.08
IUPAC Name—
SMILESCNC(=O)/C(C)=C(/C)C(=O)O.[B]
InChIInChI=1S/C7H11NO3.B/c1-4(6(9)8-3)5(2)7(10)11;/h1-3H3,(H,8,9)(H,10,11);/b5-4-;
InChIKeyMMJNYHPBQVRRDK-MKWAYWHRSA-N
XLogP-0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.98
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 76993196
3-hydroxy-N,2,4-trimethylpent-2-enamide
CID 141458418
4-(2,2-dimethylhydrazinyl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 83003584
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
N,N'-di((113C)methyl)oxamide
CID 169438737
N,2,3-trimethyl-4-oxohexa-2,5-dienamide
CID 141236596
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107847570
N,2-dimethylprop-2-enamide;ethane
CID 142291054
CID 159040973
CID 159040973
2,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 76991747
(E)-2-methyl-3-(methylamino)pent-2-enoic acid
CID 87166202

Frequently Asked Questions

What is the IUPAC name of CID 159556955?
The IUPAC name of CID 159556955 (CID 159556955) is not available.
What is the SMILES notation for CID 159556955?
The canonical SMILES for CID 159556955 is CNC(=O)/C(C)=C(/C)C(=O)O.[B].
What is the InChIKey of CID 159556955?
The InChIKey is MMJNYHPBQVRRDK-MKWAYWHRSA-N. The full InChI is InChI=1S/C7H11NO3.B/c1-4(6(9)8-3)5(2)7(10)11;/h1-3H3,(H,8,9)(H,10,11);/b5-4-;.
What are the key properties of CID 159556955?
CID 159556955 has a molecular weight of 167.98 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159556955 is sourced from PubChem (CID 159556955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).