6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene]

C23H16BrNO5 — CID 19084403

IUPAC6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene]
SMILESCOc1cc(Br)cc2c1OC1(C=Cc3c(ccc4cc([N+](=O)[O-])ccc34)O1)C(C)=C2
InChIInChI=1S/C23H16BrNO5/c1-13-9-15-10-16(24)12-21(28-2)22(15)30-23(13)8-7-19-18-5-4-17(25(26)27)11-14(18)3-6-20(19)29-23/h3-12H,1-2H3
InChIKeyIZCAENNEJNEOQQ-UHFFFAOYSA-N
MW466.29 g/mol
LogP6.12
Rot. Bonds2

About 6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene]

6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene] (PubChem CID 19084403) has the molecular formula C23H16BrNO5 and a molecular weight of 466.29 g/mol. Its IUPAC name is 6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene].

Molecular Properties

Compound Name6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene]
PubChem CID19084403
Molecular FormulaC23H16BrNO5
Molecular Weight466.29 g/mol
Exact Mass465.02
IUPAC Name6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene]
SMILESCOc1cc(Br)cc2c1OC1(C=Cc3c(ccc4cc([N+](=O)[O-])ccc34)O1)C(C)=C2
InChIInChI=1S/C23H16BrNO5/c1-13-9-15-10-16(24)12-21(28-2)22(15)30-23(13)8-7-19-18-5-4-17(25(26)27)11-14(18)3-6-20(19)29-23/h3-12H,1-2H3
InChIKeyIZCAENNEJNEOQQ-UHFFFAOYSA-N
XLogP6.12
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.29
LogP ≤ 56.12
H-Bond Donors ≤ 50
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

(3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]
CID 7230761
2-methoxy-1-(2-methoxy-6-nitronaphthalen-1-yl)-6-nitronaphthalene
CID 71347660
3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene]
CID 19084502
5-bromo-7-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 134151377
2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
CID 171870948
5-nitro-1-(3,4,5-trimethoxyphenyl)indole
CID 139938209
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
2-methoxy-4-nitrobenzaldehyde
CID 2759599
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
9-methoxy-2-methyl-7-nitroanthracene
CID 59546635
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907

Frequently Asked Questions

What is the IUPAC name of 6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene]?
The IUPAC name of 6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene] (CID 19084403) is 6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene].
What is the SMILES notation for 6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene]?
The canonical SMILES for 6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene] is COc1cc(Br)cc2c1OC1(C=Cc3c(ccc4cc([N+](=O)[O-])ccc34)O1)C(C)=C2.
What is the InChIKey of 6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene]?
The InChIKey is IZCAENNEJNEOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO5/c1-13-9-15-10-16(24)12-21(28-2)22(15)30-23(13)8-7-19-18-5-4-17(25(26)27)11-14(18)3-6-20(19)29-23/h3-12H,1-2H3.
What are the key properties of 6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene]?
6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene] has a molecular weight of 466.29 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-8'-methoxy-3'-methyl-8-nitrospiro[benzo[f]chromene-3,2'-chromene] is sourced from PubChem (CID 19084403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).