1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]

C19H17N3O5 — CID 3007720

IUPAC1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C19H17N3O5/c1-18(2)15-11-14(22(25)26)4-6-16(15)20(3)19(18)9-8-12-10-13(21(23)24)5-7-17(12)27-19/h4-11H,1-3H3
InChIKeyWATJBQFTCSIDMV-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.03
Rot. Bonds2

About 1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]

1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole] (PubChem CID 3007720) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]
PubChem CID3007720
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C19H17N3O5/c1-18(2)15-11-14(22(25)26)4-6-16(15)20(3)19(18)9-8-12-10-13(21(23)24)5-7-17(12)27-19/h4-11H,1-3H3
InChIKeyWATJBQFTCSIDMV-UHFFFAOYSA-N
XLogP4.03
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole] (CID 3007720) is 1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole] is CN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]?
The InChIKey is WATJBQFTCSIDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-18(2)15-11-14(22(25)26)4-6-16(15)20(3)19(18)9-8-12-10-13(21(23)24)5-7-17(12)27-19/h4-11H,1-3H3.
What are the key properties of 1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]?
1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole] has a molecular weight of 367.36 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 3007720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).