CID 142608779

C18H21BrN2O2 — CID 142608779

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21N=C(C)C(=O)N1
InChIInChI=1S/C18H21BrN2O2/c1-11-16(22)21-18(20-11)15-9-13(19)4-3-12(15)10-17(18)7-5-14(23-2)6-8-17/h3-4,9,14H,5-8,10H2,1-2H3,(H,21,22)/t14?,17?,18-/m0/s1
InChIKeyMDOBHPAITUNHKG-UYJHFMRCSA-N
MW377.28 g/mol
LogP3.32
Rot. Bonds1

About CID 142608779

CID 142608779 (PubChem CID 142608779) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol.

Molecular Properties

Compound NameCID 142608779
PubChem CID142608779
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21N=C(C)C(=O)N1
InChIInChI=1S/C18H21BrN2O2/c1-11-16(22)21-18(20-11)15-9-13(19)4-3-12(15)10-17(18)7-5-14(23-2)6-8-17/h3-4,9,14H,5-8,10H2,1-2H3,(H,21,22)/t14?,17?,18-/m0/s1
InChIKeyMDOBHPAITUNHKG-UYJHFMRCSA-N
XLogP3.32
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 142608779?
The IUPAC name of CID 142608779 (CID 142608779) is not available.
What is the SMILES notation for CID 142608779?
The canonical SMILES for CID 142608779 is COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21N=C(C)C(=O)N1.
What is the InChIKey of CID 142608779?
The InChIKey is MDOBHPAITUNHKG-UYJHFMRCSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-11-16(22)21-18(20-11)15-9-13(19)4-3-12(15)10-17(18)7-5-14(23-2)6-8-17/h3-4,9,14H,5-8,10H2,1-2H3,(H,21,22)/t14?,17?,18-/m0/s1.
What are the key properties of CID 142608779?
CID 142608779 has a molecular weight of 377.28 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142608779 is sourced from PubChem (CID 142608779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).