acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid

C11H14ClN3O3 — CID 143275973

IUPACacetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid
SMILESC#C.O=C(O)[C@@H]1CCCN1.O=c1ccnc(Cl)[nH]1
InChIInChI=1S/C5H9NO2.C4H3ClN2O.C2H2/c7-5(8)4-2-1-3-6-4;5-4-6-2-1-3(8)7-4;1-2/h4,6H,1-3H2,(H,7,8);1-2H,(H,6,7,8);1-2H/t4-;;/m0../s1
InChIKeyKPVLQWMEMUTHIQ-FHNDMYTFSA-N
MW271.70 g/mol
LogP0.50
Rot. Bonds1

About acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid

acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 143275973) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameacetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID143275973
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Nameacetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid
SMILESC#C.O=C(O)[C@@H]1CCCN1.O=c1ccnc(Cl)[nH]1
InChIInChI=1S/C5H9NO2.C4H3ClN2O.C2H2/c7-5(8)4-2-1-3-6-4;5-4-6-2-1-3(8)7-4;1-2/h4,6H,1-3H2,(H,7,8);1-2H,(H,6,7,8);1-2H/t4-;;/m0../s1
InChIKeyKPVLQWMEMUTHIQ-FHNDMYTFSA-N
XLogP0.50
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid (CID 143275973) is acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid is C#C.O=C(O)[C@@H]1CCCN1.O=c1ccnc(Cl)[nH]1.
What is the InChIKey of acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is KPVLQWMEMUTHIQ-FHNDMYTFSA-N. The full InChI is InChI=1S/C5H9NO2.C4H3ClN2O.C2H2/c7-5(8)4-2-1-3-6-4;5-4-6-2-1-3(8)7-4;1-2/h4,6H,1-3H2,(H,7,8);1-2H,(H,6,7,8);1-2H/t4-;;/m0../s1.
What are the key properties of acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid?
acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 271.70 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-chloro-1H-pyrimidin-6-one;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143275973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).