1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

C21H17Br2N5O — CID 46851045

IUPAC1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
SMILES[N-]=[N+]=Nc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C21H17Br2N5O/c22-13-4-6-20-18(8-13)19-9-14(23)5-7-21(19)28(20)12-17(29)11-25-15-2-1-3-16(10-15)26-27-24/h1-10,17,25,29H,11-12H2
InChIKeyZDQAYKRQOQQFCB-UHFFFAOYSA-N
MW515.21 g/mol
LogP6.73
Rot. Bonds6

About 1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol (PubChem CID 46851045) has the molecular formula C21H17Br2N5O and a molecular weight of 515.21 g/mol. Its IUPAC name is 1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
PubChem CID46851045
Molecular FormulaC21H17Br2N5O
Molecular Weight515.21 g/mol
Exact Mass512.98
IUPAC Name1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
SMILES[N-]=[N+]=Nc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C21H17Br2N5O/c22-13-4-6-20-18(8-13)19-9-14(23)5-7-21(19)28(20)12-17(29)11-25-15-2-1-3-16(10-15)26-27-24/h1-10,17,25,29H,11-12H2
InChIKeyZDQAYKRQOQQFCB-UHFFFAOYSA-N
XLogP6.73
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.21
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The IUPAC name of 1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol (CID 46851045) is 1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol.
What is the SMILES notation for 1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The canonical SMILES for 1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol is [N-]=[N+]=Nc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.
What is the InChIKey of 1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The InChIKey is ZDQAYKRQOQQFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2N5O/c22-13-4-6-20-18(8-13)19-9-14(23)5-7-21(19)28(20)12-17(29)11-25-15-2-1-3-16(10-15)26-27-24/h1-10,17,25,29H,11-12H2.
What are the key properties of 1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol has a molecular weight of 515.21 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol is sourced from PubChem (CID 46851045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).