1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol

C22H16Br2N2O2 — CID 123275514

IUPAC1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(Br)ccc1n2CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C22H16Br2N2O2/c1-25-16-5-9-22-20(11-16)19-10-15(24)4-8-21(19)26(22)12-17(27)13-28-18-6-2-14(23)3-7-18/h2-11,17,27H,12-13H2
InChIKeyMKBLRXTZWRZHTB-UHFFFAOYSA-N
MW500.19 g/mol
LogP6.31
Rot. Bonds5

About 1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol

1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol (PubChem CID 123275514) has the molecular formula C22H16Br2N2O2 and a molecular weight of 500.19 g/mol. Its IUPAC name is 1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol
PubChem CID123275514
Molecular FormulaC22H16Br2N2O2
Molecular Weight500.19 g/mol
Exact Mass497.96
IUPAC Name1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(Br)ccc1n2CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C22H16Br2N2O2/c1-25-16-5-9-22-20(11-16)19-10-15(24)4-8-21(19)26(22)12-17(27)13-28-18-6-2-14(23)3-7-18/h2-11,17,27H,12-13H2
InChIKeyMKBLRXTZWRZHTB-UHFFFAOYSA-N
XLogP6.31
TPSA38.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.19
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3,6-dibromocarbazol-9-yl)-3-phenoxypropan-2-ol
CID 52916664
3,6-dibromo-9-(2-fluoro-3-phenoxypropyl)carbazole
CID 52916775
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol
CID 981469
4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde
CID 991924
N-[2-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]ethyl]acetamide
CID 46851716
(2R)-1-(3,6-dibromocarbazol-9-yl)-3-(diethylamino)propan-2-ol
CID 981296
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol
CID 981054
8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile
CID 58065827
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride
CID 138107609
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione
CID 140774849

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol?
The IUPAC name of 1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol (CID 123275514) is 1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol.
What is the SMILES notation for 1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol?
The canonical SMILES for 1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol is [C-]#[N+]c1ccc2c(c1)c1cc(Br)ccc1n2CC(O)COc1ccc(Br)cc1.
What is the InChIKey of 1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol?
The InChIKey is MKBLRXTZWRZHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N2O2/c1-25-16-5-9-22-20(11-16)19-10-15(24)4-8-21(19)26(22)12-17(27)13-28-18-6-2-14(23)3-7-18/h2-11,17,27H,12-13H2.
What are the key properties of 1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol?
1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol has a molecular weight of 500.19 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol is sourced from PubChem (CID 123275514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).