2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol

C20H18BrN3O6 — CID 3104860

IUPAC2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
SMILESCC1(C)c2cc([N+](=O)[O-])ccc2N(CCO)C12C=Cc1cc([N+](=O)[O-])cc(Br)c1O2
InChIInChI=1S/C20H18BrN3O6/c1-19(2)15-10-13(23(26)27)3-4-17(15)22(7-8-25)20(19)6-5-12-9-14(24(28)29)11-16(21)18(12)30-20/h3-6,9-11,25H,7-8H2,1-2H3
InChIKeyPSNCNECFKAAUFM-UHFFFAOYSA-N
MW476.28 g/mol
LogP4.16
Rot. Bonds4

About 2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol

2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol (PubChem CID 3104860) has the molecular formula C20H18BrN3O6 and a molecular weight of 476.28 g/mol. Its IUPAC name is 2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol.

Molecular Properties

Compound Name2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
PubChem CID3104860
Molecular FormulaC20H18BrN3O6
Molecular Weight476.28 g/mol
Exact Mass475.04
IUPAC Name2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
SMILESCC1(C)c2cc([N+](=O)[O-])ccc2N(CCO)C12C=Cc1cc([N+](=O)[O-])cc(Br)c1O2
InChIInChI=1S/C20H18BrN3O6/c1-19(2)15-10-13(23(26)27)3-4-17(15)22(7-8-25)20(19)6-5-12-9-14(24(28)29)11-16(21)18(12)30-20/h3-6,9-11,25H,7-8H2,1-2H3
InChIKeyPSNCNECFKAAUFM-UHFFFAOYSA-N
XLogP4.16
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 54462986
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
[1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol
CID 59476923
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
CID 4031054
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid
CID 44539982
2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate
CID 101435752
(2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]
CID 177468773

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol?
The IUPAC name of 2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol (CID 3104860) is 2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol.
What is the SMILES notation for 2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol?
The canonical SMILES for 2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol is CC1(C)c2cc([N+](=O)[O-])ccc2N(CCO)C12C=Cc1cc([N+](=O)[O-])cc(Br)c1O2.
What is the InChIKey of 2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol?
The InChIKey is PSNCNECFKAAUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O6/c1-19(2)15-10-13(23(26)27)3-4-17(15)22(7-8-25)20(19)6-5-12-9-14(24(28)29)11-16(21)18(12)30-20/h3-6,9-11,25H,7-8H2,1-2H3.
What are the key properties of 2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol?
2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol has a molecular weight of 476.28 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol is sourced from PubChem (CID 3104860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).