3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene]

C22H15NO4 — CID 3057004

IUPAC3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene]
SMILESCC1=Cc2cc3ccccc3cc2OC12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C22H15NO4/c1-14-10-18-11-15-4-2-3-5-16(15)13-21(18)27-22(14)9-8-17-12-19(23(24)25)6-7-20(17)26-22/h2-13H,1H3
InChIKeySYMLYDQNLPMICL-UHFFFAOYSA-N
MW357.37 g/mol
LogP5.35
Rot. Bonds1

About 3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene]

3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene] (PubChem CID 3057004) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene].

Molecular Properties

Compound Name3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene]
PubChem CID3057004
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene]
SMILESCC1=Cc2cc3ccccc3cc2OC12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C22H15NO4/c1-14-10-18-11-15-4-2-3-5-16(15)13-21(18)27-22(14)9-8-17-12-19(23(24)25)6-7-20(17)26-22/h2-13H,1H3
InChIKeySYMLYDQNLPMICL-UHFFFAOYSA-N
XLogP5.35
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.37
LogP ≤ 55.35
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 3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene]?
The IUPAC name of 3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene] (CID 3057004) is 3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene].
What is the SMILES notation for 3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene]?
The canonical SMILES for 3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene] is CC1=Cc2cc3ccccc3cc2OC12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene]?
The InChIKey is SYMLYDQNLPMICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c1-14-10-18-11-15-4-2-3-5-16(15)13-21(18)27-22(14)9-8-17-12-19(23(24)25)6-7-20(17)26-22/h2-13H,1H3.
What are the key properties of 3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene]?
3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene] has a molecular weight of 357.37 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6'-nitrospiro[benzo[g]chromene-2,2'-chromene] is sourced from PubChem (CID 3057004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).