(1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine

C14H16BrN — CID 138975997

IUPAC(1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine
SMILESC[C@@H](C1=CC=C/C1=C1\C=CC=C1Br)N(C)C
InChIInChI=1S/C14H16BrN/c1-10(16(2)3)11-6-4-7-12(11)13-8-5-9-14(13)15/h4-10H,1-3H3/b13-12-/t10-/m0/s1
InChIKeyCAYWVHHGAOULOI-AGKQBQDBSA-N
MW278.19 g/mol
LogP3.58
Rot. Bonds2

About (1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine

(1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine (PubChem CID 138975997) has the molecular formula C14H16BrN and a molecular weight of 278.19 g/mol. Its IUPAC name is (1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine
PubChem CID138975997
Molecular FormulaC14H16BrN
Molecular Weight278.19 g/mol
Exact Mass277.05
IUPAC Name(1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine
SMILESC[C@@H](C1=CC=C/C1=C1\C=CC=C1Br)N(C)C
InChIInChI=1S/C14H16BrN/c1-10(16(2)3)11-6-4-7-12(11)13-8-5-9-14(13)15/h4-10H,1-3H3/b13-12-/t10-/m0/s1
InChIKeyCAYWVHHGAOULOI-AGKQBQDBSA-N
XLogP3.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine?
The IUPAC name of (1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine (CID 138975997) is (1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for (1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for (1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine is C[C@@H](C1=CC=C/C1=C1\C=CC=C1Br)N(C)C.
What is the InChIKey of (1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine?
The InChIKey is CAYWVHHGAOULOI-AGKQBQDBSA-N. The full InChI is InChI=1S/C14H16BrN/c1-10(16(2)3)11-6-4-7-12(11)13-8-5-9-14(13)15/h4-10H,1-3H3/b13-12-/t10-/m0/s1.
What are the key properties of (1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine?
(1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine has a molecular weight of 278.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5Z)-5-(2-bromocyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 138975997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).