2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile

C10H10IN3O — CID 66310119

IUPAC2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(Cn2cncc(I)c2=O)CC1
InChIInChI=1S/C10H10IN3O/c11-8-5-13-7-14(9(8)15)6-10(1-2-10)3-4-12/h5,7H,1-3,6H2
InChIKeyHBPOLRQFUGOPMQ-UHFFFAOYSA-N
MW315.11 g/mol
LogP1.54
Rot. Bonds3

About 2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 66310119) has the molecular formula C10H10IN3O and a molecular weight of 315.11 g/mol. Its IUPAC name is 2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID66310119
Molecular FormulaC10H10IN3O
Molecular Weight315.11 g/mol
Exact Mass314.99
IUPAC Name2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(Cn2cncc(I)c2=O)CC1
InChIInChI=1S/C10H10IN3O/c11-8-5-13-7-14(9(8)15)6-10(1-2-10)3-4-12/h5,7H,1-3,6H2
InChIKeyHBPOLRQFUGOPMQ-UHFFFAOYSA-N
XLogP1.54
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile (CID 66310119) is 2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile is N#CCC1(Cn2cncc(I)c2=O)CC1.
What is the InChIKey of 2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is HBPOLRQFUGOPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3O/c11-8-5-13-7-14(9(8)15)6-10(1-2-10)3-4-12/h5,7H,1-3,6H2.
What are the key properties of 2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 315.11 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 66310119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).