3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]

C21H18N2O3 — CID 102433038

IUPAC3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
SMILESC#CCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C21H18N2O3/c1-4-13-22-18-8-6-5-7-17(18)20(2,3)21(22)12-11-15-14-16(23(24)25)9-10-19(15)26-21/h1,5-12,14H,13H2,2-3H3
InChIKeyZILZFKMAGSNTEU-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.13
Rot. Bonds2

About 3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]

3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole] (PubChem CID 102433038) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
PubChem CID102433038
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
SMILESC#CCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C21H18N2O3/c1-4-13-22-18-8-6-5-7-17(18)20(2,3)21(22)12-11-15-14-16(23(24)25)9-10-19(15)26-21/h1,5-12,14H,13H2,2-3H3
InChIKeyZILZFKMAGSNTEU-UHFFFAOYSA-N
XLogP4.13
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
(2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide
CID 139095259
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
CID 177481033
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494
(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 101080415
3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-[11-[11-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]undecyldisulfanyl]undecyl]propanamide
CID 24810727
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 54462986
(4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 15445129
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
CID 4031054

Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]?
The IUPAC name of 3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole] (CID 102433038) is 3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole] is C#CCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]?
The InChIKey is ZILZFKMAGSNTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-4-13-22-18-8-6-5-7-17(18)20(2,3)21(22)12-11-15-14-16(23(24)25)9-10-19(15)26-21/h1,5-12,14H,13H2,2-3H3.
What are the key properties of 3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]?
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole] has a molecular weight of 346.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 102433038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).