5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one

C19H25NO5 — CID 102236120

IUPAC5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one
SMILESCCCCCCCCCc1c(C)c(=O)oc2cc([N+](=O)[O-])cc(O)c12
InChIInChI=1S/C19H25NO5/c1-3-4-5-6-7-8-9-10-15-13(2)19(22)25-17-12-14(20(23)24)11-16(21)18(15)17/h11-12,21H,3-10H2,1-2H3
InChIKeyXNIRZMAFVUUDMB-UHFFFAOYSA-N
MW347.41 g/mol
LogP5.01
Rot. Bonds9

About 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one

5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one (PubChem CID 102236120) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one.

Molecular Properties

Compound Name5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one
PubChem CID102236120
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one
SMILESCCCCCCCCCc1c(C)c(=O)oc2cc([N+](=O)[O-])cc(O)c12
InChIInChI=1S/C19H25NO5/c1-3-4-5-6-7-8-9-10-15-13(2)19(22)25-17-12-14(20(23)24)11-16(21)18(15)17/h11-12,21H,3-10H2,1-2H3
InChIKeyXNIRZMAFVUUDMB-UHFFFAOYSA-N
XLogP5.01
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one?
The IUPAC name of 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one (CID 102236120) is 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one.
What is the SMILES notation for 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one?
The canonical SMILES for 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one is CCCCCCCCCc1c(C)c(=O)oc2cc([N+](=O)[O-])cc(O)c12.
What is the InChIKey of 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one?
The InChIKey is XNIRZMAFVUUDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-4-5-6-7-8-9-10-15-13(2)19(22)25-17-12-14(20(23)24)11-16(21)18(15)17/h11-12,21H,3-10H2,1-2H3.
What are the key properties of 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one?
5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one has a molecular weight of 347.41 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one is sourced from PubChem (CID 102236120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).