6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine

C21H27BrN2O4 — CID 143093981

IUPAC6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine
SMILESC=C.CC1(C)Oc2cc([N+](=O)[O-])c(Br)cc2CC1O.NCCc1ccccc1
InChIInChI=1S/C11H12BrNO4.C8H11N.C2H4/c1-11(2)10(14)4-6-3-7(12)8(13(15)16)5-9(6)17-11;9-7-6-8-4-2-1-3-5-8;1-2/h3,5,10,14H,4H2,1-2H3;1-5H,6-7,9H2;1-2H2
InChIKeyUBTAICDGOPEIDG-UHFFFAOYSA-N
MW451.36 g/mol
LogP4.42
Rot. Bonds3

About 6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine

6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine (PubChem CID 143093981) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is 6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine.

Molecular Properties

Compound Name6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine
PubChem CID143093981
Molecular FormulaC21H27BrN2O4
Molecular Weight451.36 g/mol
Exact Mass450.12
IUPAC Name6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine
SMILESC=C.CC1(C)Oc2cc([N+](=O)[O-])c(Br)cc2CC1O.NCCc1ccccc1
InChIInChI=1S/C11H12BrNO4.C8H11N.C2H4/c1-11(2)10(14)4-6-3-7(12)8(13(15)16)5-9(6)17-11;9-7-6-8-4-2-1-3-5-8;1-2/h3,5,10,14H,4H2,1-2H3;1-5H,6-7,9H2;1-2H2
InChIKeyUBTAICDGOPEIDG-UHFFFAOYSA-N
XLogP4.42
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine?
The IUPAC name of 6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine (CID 143093981) is 6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine.
What is the SMILES notation for 6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine?
The canonical SMILES for 6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine is C=C.CC1(C)Oc2cc([N+](=O)[O-])c(Br)cc2CC1O.NCCc1ccccc1.
What is the InChIKey of 6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine?
The InChIKey is UBTAICDGOPEIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4.C8H11N.C2H4/c1-11(2)10(14)4-6-3-7(12)8(13(15)16)5-9(6)17-11;9-7-6-8-4-2-1-3-5-8;1-2/h3,5,10,14H,4H2,1-2H3;1-5H,6-7,9H2;1-2H2.
What are the key properties of 6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine?
6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine has a molecular weight of 451.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine is sourced from PubChem (CID 143093981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).