4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one

C18H16N2O4 — CID 164681902

IUPAC4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one
SMILESCC(c1ccccc1)N(C)c1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C18H16N2O4/c1-12(13-8-4-3-5-9-13)19(2)16-14-10-6-7-11-15(14)24-18(21)17(16)20(22)23/h3-12H,1-2H3
InChIKeyYCTXAWOHMGQBSU-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.90
Rot. Bonds4

About 4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one

4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one (PubChem CID 164681902) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one
PubChem CID164681902
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one
SMILESCC(c1ccccc1)N(C)c1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C18H16N2O4/c1-12(13-8-4-3-5-9-13)19(2)16-14-10-6-7-11-15(14)24-18(21)17(16)20(22)23/h3-12H,1-2H3
InChIKeyYCTXAWOHMGQBSU-UHFFFAOYSA-N
XLogP3.90
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one?
The IUPAC name of 4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one (CID 164681902) is 4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one.
What is the SMILES notation for 4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one?
The canonical SMILES for 4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one is CC(c1ccccc1)N(C)c1c([N+](=O)[O-])c(=O)oc2ccccc12.
What is the InChIKey of 4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one?
The InChIKey is YCTXAWOHMGQBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12(13-8-4-3-5-9-13)19(2)16-14-10-6-7-11-15(14)24-18(21)17(16)20(22)23/h3-12H,1-2H3.
What are the key properties of 4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one?
4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one has a molecular weight of 324.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one is sourced from PubChem (CID 164681902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).