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

C19H18N2O4 — CID 14766372

IUPAC1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
SMILESCN1c2ccc(O)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C19H18N2O4/c1-18(2)15-11-14(22)5-6-16(15)20(3)19(18)9-8-12-10-13(21(23)24)4-7-17(12)25-19/h4-11,22H,1-3H3
InChIKeyKSTQEFGTQMDXGC-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.83
Rot. Bonds1

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

1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol (PubChem CID 14766372) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol.

Molecular Properties

Compound Name1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
PubChem CID14766372
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
SMILESCN1c2ccc(O)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C19H18N2O4/c1-18(2)15-11-14(22)5-6-16(15)20(3)19(18)9-8-12-10-13(21(23)24)4-7-17(12)25-19/h4-11,22H,1-3H3
InChIKeyKSTQEFGTQMDXGC-UHFFFAOYSA-N
XLogP3.83
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
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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Related Compounds

(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
CID 177452266
2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide
CID 11080168
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
(2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile
CID 177440165
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
CID 4031054
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040
5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]
CID 54000738
2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate
CID 101435752
7-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19084028

Frequently Asked Questions

What is the IUPAC name of 1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol?
The IUPAC name of 1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol (CID 14766372) is 1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol.
What is the SMILES notation for 1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol?
The canonical SMILES for 1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol is CN1c2ccc(O)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol?
The InChIKey is KSTQEFGTQMDXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-18(2)15-11-14(22)5-6-16(15)20(3)19(18)9-8-12-10-13(21(23)24)4-7-17(12)25-19/h4-11,22H,1-3H3.
What are the key properties of 1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol?
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol has a molecular weight of 338.36 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol is sourced from PubChem (CID 14766372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).