3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile

C18H14N2O2 — CID 123846534

IUPAC3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2ccc(C#N)cc12
InChIInChI=1S/C18H14N2O2/c1-11-15-9-13(10-19)5-6-17(15)22-18(21)16(11)8-12-3-2-4-14(20)7-12/h2-7,9H,8,20H2,1H3
InChIKeyJMAUZVIUDBNIIA-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.15
Rot. Bonds2

About 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile

3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile (PubChem CID 123846534) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
PubChem CID123846534
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2ccc(C#N)cc12
InChIInChI=1S/C18H14N2O2/c1-11-15-9-13(10-19)5-6-17(15)22-18(21)16(11)8-12-3-2-4-14(20)7-12/h2-7,9H,8,20H2,1H3
InChIKeyJMAUZVIUDBNIIA-UHFFFAOYSA-N
XLogP3.15
TPSA80.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123603807
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
CID 123261355
3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one
CID 123738434
3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 59139423
2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide
CID 123879794
7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 87181091
3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane
CID 143523159
3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
CID 123996361
6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
CID 91543983
3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123939894
3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one
CID 54733322
8-methyldibenzofuran-2-carbonitrile
CID 118232593

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile?
The IUPAC name of 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile (CID 123846534) is 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile is Cc1c(Cc2cccc(N)c2)c(=O)oc2ccc(C#N)cc12.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile?
The InChIKey is JMAUZVIUDBNIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-11-15-9-13(10-19)5-6-17(15)22-18(21)16(11)8-12-3-2-4-14(20)7-12/h2-7,9H,8,20H2,1H3.
What are the key properties of 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile?
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile has a molecular weight of 290.32 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile is sourced from PubChem (CID 123846534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).