4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine

C11H12ClN3 — CID 18992332

IUPAC4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine
SMILES[H]/N=C1\c2ccccc2N(Cl)C2CCCN12
InChIInChI=1S/C11H12ClN3/c12-15-9-5-2-1-4-8(9)11(13)14-7-3-6-10(14)15/h1-2,4-5,10,13H,3,6-7H2/b13-11+
InChIKeyWSOCUMSLTCOJFG-ACCUITESSA-N
MW221.69 g/mol
LogP2.41
Rot. Bonds

About 4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine

4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine (PubChem CID 18992332) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine.

Molecular Properties

Compound Name4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine
PubChem CID18992332
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine
SMILES[H]/N=C1\c2ccccc2N(Cl)C2CCCN12
InChIInChI=1S/C11H12ClN3/c12-15-9-5-2-1-4-8(9)11(13)14-7-3-6-10(14)15/h1-2,4-5,10,13H,3,6-7H2/b13-11+
InChIKeyWSOCUMSLTCOJFG-ACCUITESSA-N
XLogP2.41
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-3H-isoindol-1-imine;hydrobromide
CID 118268286
2-(2-ethylcyclohexyl)-3H-isoindol-1-imine
CID 63534603
(8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol
CID 136678665
2-(3-imino-1H-isoindol-2-yl)phenol
CID 4006101
4-(4-bromophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
CID 25188277
2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-imine
CID 43200228
4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 135044505
4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium
CID 14663052
1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-imine
CID 107853052
2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole
CID 11744913
2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one
CID 123747004
4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
CID 155665749

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine?
The IUPAC name of 4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine (CID 18992332) is 4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine.
What is the SMILES notation for 4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine?
The canonical SMILES for 4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine is [H]/N=C1\c2ccccc2N(Cl)C2CCCN12.
What is the InChIKey of 4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine?
The InChIKey is WSOCUMSLTCOJFG-ACCUITESSA-N. The full InChI is InChI=1S/C11H12ClN3/c12-15-9-5-2-1-4-8(9)11(13)14-7-3-6-10(14)15/h1-2,4-5,10,13H,3,6-7H2/b13-11+.
What are the key properties of 4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine?
4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine has a molecular weight of 221.69 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine is sourced from PubChem (CID 18992332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).