[(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide

C18H13BrN2 — CID 58197840

IUPAC[(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide
SMILESN#C/N=C1\c2cc(Br)ccc2C[C@@]12C[C@@H]2c1ccccc1
InChIInChI=1S/C18H13BrN2/c19-14-7-6-13-9-18(17(21-11-20)15(13)8-14)10-16(18)12-4-2-1-3-5-12/h1-8,16H,9-10H2/b21-17+/t16-,18+/m1/s1
InChIKeyHQAKXIIKWDLLMH-ABUZPSNNSA-N
MW337.22 g/mol
LogP4.45
Rot. Bonds1

About [(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide

[(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide (PubChem CID 58197840) has the molecular formula C18H13BrN2 and a molecular weight of 337.22 g/mol. Its IUPAC name is [(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide.

Molecular Properties

Compound Name[(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide
PubChem CID58197840
Molecular FormulaC18H13BrN2
Molecular Weight337.22 g/mol
Exact Mass336.03
IUPAC Name[(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide
SMILESN#C/N=C1\c2cc(Br)ccc2C[C@@]12C[C@@H]2c1ccccc1
InChIInChI=1S/C18H13BrN2/c19-14-7-6-13-9-18(17(21-11-20)15(13)8-14)10-16(18)12-4-2-1-3-5-12/h1-8,16H,9-10H2/b21-17+/t16-,18+/m1/s1
InChIKeyHQAKXIIKWDLLMH-ABUZPSNNSA-N
XLogP4.45
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide?
The IUPAC name of [(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide (CID 58197840) is [(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide.
What is the SMILES notation for [(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide?
The canonical SMILES for [(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide is N#C/N=C1\c2cc(Br)ccc2C[C@@]12C[C@@H]2c1ccccc1.
What is the InChIKey of [(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide?
The InChIKey is HQAKXIIKWDLLMH-ABUZPSNNSA-N. The full InChI is InChI=1S/C18H13BrN2/c19-14-7-6-13-9-18(17(21-11-20)15(13)8-14)10-16(18)12-4-2-1-3-5-12/h1-8,16H,9-10H2/b21-17+/t16-,18+/m1/s1.
What are the key properties of [(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide?
[(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide has a molecular weight of 337.22 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,2'R)-6-bromo-2'-phenylspiro[3H-indene-2,1'-cyclopropane]-1-ylidene]cyanamide is sourced from PubChem (CID 58197840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).