(3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C12H11BrN2O — CID 95757258

IUPAC(3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESCc1cccc2nc3n(c(=O)c12)CC[C@@H]3Br
InChIInChI=1S/C12H11BrN2O/c1-7-3-2-4-9-10(7)12(16)15-6-5-8(13)11(15)14-9/h2-4,8H,5-6H2,1H3/t8-/m0/s1
InChIKeyOUIFRMPXEPQQEI-QMMMGPOBSA-N
MW279.14 g/mol
LogP2.54
Rot. Bonds

About (3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

(3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 95757258) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is (3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID95757258
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name(3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESCc1cccc2nc3n(c(=O)c12)CC[C@@H]3Br
InChIInChI=1S/C12H11BrN2O/c1-7-3-2-4-9-10(7)12(16)15-6-5-8(13)11(15)14-9/h2-4,8H,5-6H2,1H3/t8-/m0/s1
InChIKeyOUIFRMPXEPQQEI-QMMMGPOBSA-N
XLogP2.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 95757258) is (3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is Cc1cccc2nc3n(c(=O)c12)CC[C@@H]3Br.
What is the InChIKey of (3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is OUIFRMPXEPQQEI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-7-3-2-4-9-10(7)12(16)15-6-5-8(13)11(15)14-9/h2-4,8H,5-6H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
(3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 279.14 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 95757258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).