2H-chromene-2-carbonitrile;hydrate

C10H9NO2 — CID 175108536

IUPAC2H-chromene-2-carbonitrile;hydrate
SMILESN#CC1C=Cc2ccccc2O1.O
InChIInChI=1S/C10H7NO.H2O/c11-7-9-6-5-8-3-1-2-4-10(8)12-9;/h1-6,9H;1H2
InChIKeyQZSJZUMZBKDDKD-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.16
Rot. Bonds

About 2H-chromene-2-carbonitrile;hydrate

2H-chromene-2-carbonitrile;hydrate (PubChem CID 175108536) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2H-chromene-2-carbonitrile;hydrate.

Molecular Properties

Compound Name2H-chromene-2-carbonitrile;hydrate
PubChem CID175108536
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2H-chromene-2-carbonitrile;hydrate
SMILESN#CC1C=Cc2ccccc2O1.O
InChIInChI=1S/C10H7NO.H2O/c11-7-9-6-5-8-3-1-2-4-10(8)12-9;/h1-6,9H;1H2
InChIKeyQZSJZUMZBKDDKD-UHFFFAOYSA-N
XLogP1.16
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-chromene-2-carbonitrile;hydrate?
The IUPAC name of 2H-chromene-2-carbonitrile;hydrate (CID 175108536) is 2H-chromene-2-carbonitrile;hydrate.
What is the SMILES notation for 2H-chromene-2-carbonitrile;hydrate?
The canonical SMILES for 2H-chromene-2-carbonitrile;hydrate is N#CC1C=Cc2ccccc2O1.O.
What is the InChIKey of 2H-chromene-2-carbonitrile;hydrate?
The InChIKey is QZSJZUMZBKDDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO.H2O/c11-7-9-6-5-8-3-1-2-4-10(8)12-9;/h1-6,9H;1H2.
What are the key properties of 2H-chromene-2-carbonitrile;hydrate?
2H-chromene-2-carbonitrile;hydrate has a molecular weight of 175.19 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromene-2-carbonitrile;hydrate is sourced from PubChem (CID 175108536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).