2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile

C18H15N5O2 — CID 5346941

IUPAC2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile
SMILESN#Cc1c2ncn(C/C(=N/O)c3ccccc3)c(=O)c2c2n1CCC2
InChIInChI=1S/C18H15N5O2/c19-9-15-17-16(14-7-4-8-23(14)15)18(24)22(11-20-17)10-13(21-25)12-5-2-1-3-6-12/h1-3,5-6,11,25H,4,7-8,10H2/b21-13-
InChIKeyISSDTNMQTANTFB-BKUYFWCQSA-N
MW333.35 g/mol
LogP1.89
Rot. Bonds3

About 2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile

2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile (PubChem CID 5346941) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile
PubChem CID5346941
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile
SMILESN#Cc1c2ncn(C/C(=N/O)c3ccccc3)c(=O)c2c2n1CCC2
InChIInChI=1S/C18H15N5O2/c19-9-15-17-16(14-7-4-8-23(14)15)18(24)22(11-20-17)10-13(21-25)12-5-2-1-3-6-12/h1-3,5-6,11,25H,4,7-8,10H2/b21-13-
InChIKeyISSDTNMQTANTFB-BKUYFWCQSA-N
XLogP1.89
TPSA96.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile?
The IUPAC name of 2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile (CID 5346941) is 2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile.
What is the SMILES notation for 2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile?
The canonical SMILES for 2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile is N#Cc1c2ncn(C/C(=N/O)c3ccccc3)c(=O)c2c2n1CCC2.
What is the InChIKey of 2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile?
The InChIKey is ISSDTNMQTANTFB-BKUYFWCQSA-N. The full InChI is InChI=1S/C18H15N5O2/c19-9-15-17-16(14-7-4-8-23(14)15)18(24)22(11-20-17)10-13(21-25)12-5-2-1-3-6-12/h1-3,5-6,11,25H,4,7-8,10H2/b21-13-.
What are the key properties of 2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile?
2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile has a molecular weight of 333.35 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-hydroxyimino-2-phenylethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile is sourced from PubChem (CID 5346941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).