ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate

C16H21NO5 — CID 23001766

IUPACethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c2c(c1)C(C)(C)CC(C)(C)O2
InChIInChI=1S/C16H21NO5/c1-6-21-14(18)10-7-11-13(12(8-10)17(19)20)22-16(4,5)9-15(11,2)3/h7-8H,6,9H2,1-5H3
InChIKeyJDSOGQBPMSYRQV-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.61
Rot. Bonds3

About ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate

ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate (PubChem CID 23001766) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate
PubChem CID23001766
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c2c(c1)C(C)(C)CC(C)(C)O2
InChIInChI=1S/C16H21NO5/c1-6-21-14(18)10-7-11-13(12(8-10)17(19)20)22-16(4,5)9-15(11,2)3/h7-8H,6,9H2,1-5H3
InChIKeyJDSOGQBPMSYRQV-UHFFFAOYSA-N
XLogP3.61
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate?
The IUPAC name of ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate (CID 23001766) is ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate.
What is the SMILES notation for ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate?
The canonical SMILES for ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c2c(c1)C(C)(C)CC(C)(C)O2.
What is the InChIKey of ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate?
The InChIKey is JDSOGQBPMSYRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-6-21-14(18)10-7-11-13(12(8-10)17(19)20)22-16(4,5)9-15(11,2)3/h7-8H,6,9H2,1-5H3.
What are the key properties of ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate?
ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate is sourced from PubChem (CID 23001766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).