4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile

C17H13IN4O — CID 166722476

IUPAC4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCC2Nc1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C17H13IN4O/c18-17-13-8-11(2-4-15(13)21-22-17)20-14-5-6-23-16-7-10(9-19)1-3-12(14)16/h1-4,7-8,14,20H,5-6H2,(H,21,22)
InChIKeyOHWTVDZLWIXDSY-UHFFFAOYSA-N
MW416.22 g/mol
LogP3.97
Rot. Bonds2

About 4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile

4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile (PubChem CID 166722476) has the molecular formula C17H13IN4O and a molecular weight of 416.22 g/mol. Its IUPAC name is 4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile.

Molecular Properties

Compound Name4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile
PubChem CID166722476
Molecular FormulaC17H13IN4O
Molecular Weight416.22 g/mol
Exact Mass416.01
IUPAC Name4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCC2Nc1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C17H13IN4O/c18-17-13-8-11(2-4-15(13)21-22-17)20-14-5-6-23-16-7-10(9-19)1-3-12(14)16/h1-4,7-8,14,20H,5-6H2,(H,21,22)
InChIKeyOHWTVDZLWIXDSY-UHFFFAOYSA-N
XLogP3.97
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.97
H-Bond Donors ≤ 52
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 4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile?
The IUPAC name of 4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile (CID 166722476) is 4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile.
What is the SMILES notation for 4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile?
The canonical SMILES for 4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile is N#Cc1ccc2c(c1)OCCC2Nc1ccc2n[nH]c(I)c2c1.
What is the InChIKey of 4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile?
The InChIKey is OHWTVDZLWIXDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN4O/c18-17-13-8-11(2-4-15(13)21-22-17)20-14-5-6-23-16-7-10(9-19)1-3-12(14)16/h1-4,7-8,14,20H,5-6H2,(H,21,22).
What are the key properties of 4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile?
4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile has a molecular weight of 416.22 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile is sourced from PubChem (CID 166722476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).