2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

C20H17N3O5 — CID 25148854

IUPAC2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc2oc(=O)cc(CC(=O)N/N=C/c3cccc([N+](=O)[O-])c3)c2cc1C
InChIInChI=1S/C20H17N3O5/c1-12-6-17-15(10-20(25)28-18(17)7-13(12)2)9-19(24)22-21-11-14-4-3-5-16(8-14)23(26)27/h3-8,10-11H,9H2,1-2H3,(H,22,24)/b21-11+
InChIKeyIPSJFPFQVBLHNJ-SRZZPIQSSA-N
MW379.37 g/mol
LogP3.01
Rot. Bonds5

About 2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 25148854) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID25148854
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc2oc(=O)cc(CC(=O)N/N=C/c3cccc([N+](=O)[O-])c3)c2cc1C
InChIInChI=1S/C20H17N3O5/c1-12-6-17-15(10-20(25)28-18(17)7-13(12)2)9-19(24)22-21-11-14-4-3-5-16(8-14)23(26)27/h3-8,10-11H,9H2,1-2H3,(H,22,24)/b21-11+
InChIKeyIPSJFPFQVBLHNJ-SRZZPIQSSA-N
XLogP3.01
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (CID 25148854) is 2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is Cc1cc2oc(=O)cc(CC(=O)N/N=C/c3cccc([N+](=O)[O-])c3)c2cc1C.
What is the InChIKey of 2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is IPSJFPFQVBLHNJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-12-6-17-15(10-20(25)28-18(17)7-13(12)2)9-19(24)22-21-11-14-4-3-5-16(8-14)23(26)27/h3-8,10-11H,9H2,1-2H3,(H,22,24)/b21-11+.
What are the key properties of 2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 379.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethyl-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 25148854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).