7-methoxy-2,2-dimethyl-6-nitrochromene

C12H13NO4 — CID 21460858

IUPAC7-methoxy-2,2-dimethyl-6-nitrochromene
SMILESCOc1cc2c(cc1[N+](=O)[O-])C=CC(C)(C)O2
InChIInChI=1S/C12H13NO4/c1-12(2)5-4-8-6-9(13(14)15)11(16-3)7-10(8)17-12/h4-7H,1-3H3
InChIKeyXNNKQPKMNWZHSM-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.79
Rot. Bonds2

About 7-methoxy-2,2-dimethyl-6-nitrochromene

7-methoxy-2,2-dimethyl-6-nitrochromene (PubChem CID 21460858) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethyl-6-nitrochromene.

Molecular Properties

Compound Name7-methoxy-2,2-dimethyl-6-nitrochromene
PubChem CID21460858
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name7-methoxy-2,2-dimethyl-6-nitrochromene
SMILESCOc1cc2c(cc1[N+](=O)[O-])C=CC(C)(C)O2
InChIInChI=1S/C12H13NO4/c1-12(2)5-4-8-6-9(13(14)15)11(16-3)7-10(8)17-12/h4-7H,1-3H3
InChIKeyXNNKQPKMNWZHSM-UHFFFAOYSA-N
XLogP2.79
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-methoxy-2,2-dimethyl-6-nitrochromene?
The IUPAC name of 7-methoxy-2,2-dimethyl-6-nitrochromene (CID 21460858) is 7-methoxy-2,2-dimethyl-6-nitrochromene.
What is the SMILES notation for 7-methoxy-2,2-dimethyl-6-nitrochromene?
The canonical SMILES for 7-methoxy-2,2-dimethyl-6-nitrochromene is COc1cc2c(cc1[N+](=O)[O-])C=CC(C)(C)O2.
What is the InChIKey of 7-methoxy-2,2-dimethyl-6-nitrochromene?
The InChIKey is XNNKQPKMNWZHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2)5-4-8-6-9(13(14)15)11(16-3)7-10(8)17-12/h4-7H,1-3H3.
What are the key properties of 7-methoxy-2,2-dimethyl-6-nitrochromene?
7-methoxy-2,2-dimethyl-6-nitrochromene has a molecular weight of 235.24 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2-dimethyl-6-nitrochromene is sourced from PubChem (CID 21460858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).