CID 163642953

C11H9I2N6- — CID 163642953

IUPAC—
SMILESN#CC[IH-](I)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C11H8I2N6/c12-13(2-3-14)19-6-8(5-18-19)10-9-1-4-15-11(9)17-7-16-10/h1,4-7H,2H2,(H,15,16,17)/q-1
InChIKeyCXPAPZOACHYWTO-UHFFFAOYSA-N
MW479.04 g/mol
LogP-1.18
Rot. Bonds3

About CID 163642953

CID 163642953 (PubChem CID 163642953) has the molecular formula C11H9I2N6- and a molecular weight of 479.04 g/mol.

Molecular Properties

Compound NameCID 163642953
PubChem CID163642953
Molecular FormulaC11H9I2N6-
Molecular Weight479.04 g/mol
Exact Mass478.90
IUPAC Name—
SMILESN#CC[IH-](I)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C11H8I2N6/c12-13(2-3-14)19-6-8(5-18-19)10-9-1-4-15-11(9)17-7-16-10/h1,4-7H,2H2,(H,15,16,17)/q-1
InChIKeyCXPAPZOACHYWTO-UHFFFAOYSA-N
XLogP-1.18
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 57478053
3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477780
3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile
CID 57477969
4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile
CID 134187309
(3S)-3-deuterio-3-(1,3,3,4,4-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704791
(3S)-3-deuterio-3-(1,2,2,5,5-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704986
[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile
CID 163860957
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57477904
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202

Frequently Asked Questions

What is the IUPAC name of CID 163642953?
The IUPAC name of CID 163642953 (CID 163642953) is not available.
What is the SMILES notation for CID 163642953?
The canonical SMILES for CID 163642953 is N#CC[IH-](I)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of CID 163642953?
The InChIKey is CXPAPZOACHYWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8I2N6/c12-13(2-3-14)19-6-8(5-18-19)10-9-1-4-15-11(9)17-7-16-10/h1,4-7H,2H2,(H,15,16,17)/q-1.
What are the key properties of CID 163642953?
CID 163642953 has a molecular weight of 479.04 g/mol, XLogP of -1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163642953 is sourced from PubChem (CID 163642953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).