2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile

C12H12N2O2 — CID 163209070

IUPAC2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile
SMILESCC1CC(=O)Oc2cc(NCC#N)ccc21
InChIInChI=1S/C12H12N2O2/c1-8-6-12(15)16-11-7-9(14-5-4-13)2-3-10(8)11/h2-3,7-8,14H,5-6H2,1H3
InChIKeyAEAIRDQBGWAJLF-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.03
Rot. Bonds2

About 2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile

2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile (PubChem CID 163209070) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile
PubChem CID163209070
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile
SMILESCC1CC(=O)Oc2cc(NCC#N)ccc21
InChIInChI=1S/C12H12N2O2/c1-8-6-12(15)16-11-7-9(14-5-4-13)2-3-10(8)11/h2-3,7-8,14H,5-6H2,1H3
InChIKeyAEAIRDQBGWAJLF-UHFFFAOYSA-N
XLogP2.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile?
The IUPAC name of 2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile (CID 163209070) is 2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile.
What is the SMILES notation for 2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile?
The canonical SMILES for 2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile is CC1CC(=O)Oc2cc(NCC#N)ccc21.
What is the InChIKey of 2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile?
The InChIKey is AEAIRDQBGWAJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-6-12(15)16-11-7-9(14-5-4-13)2-3-10(8)11/h2-3,7-8,14H,5-6H2,1H3.
What are the key properties of 2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile?
2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile has a molecular weight of 216.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile is sourced from PubChem (CID 163209070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).