6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde

C19H13Cl2N3O2 — CID 175259645

IUPAC6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1cc(Cl)cc2c1N=C(c1cccn1-c1ncccc1Cl)OC2C=O
InChIInChI=1S/C19H13Cl2N3O2/c1-11-8-12(20)9-13-16(10-25)26-19(23-17(11)13)15-5-3-7-24(15)18-14(21)4-2-6-22-18/h2-10,16H,1H3
InChIKeyQUOQGHJRCRMZTB-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.84
Rot. Bonds3

About 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde

6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 175259645) has the molecular formula C19H13Cl2N3O2 and a molecular weight of 386.24 g/mol. Its IUPAC name is 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID175259645
Molecular FormulaC19H13Cl2N3O2
Molecular Weight386.24 g/mol
Exact Mass385.04
IUPAC Name6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1cc(Cl)cc2c1N=C(c1cccn1-c1ncccc1Cl)OC2C=O
InChIInChI=1S/C19H13Cl2N3O2/c1-11-8-12(20)9-13-16(10-25)26-19(23-17(11)13)15-5-3-7-24(15)18-14(21)4-2-6-22-18/h2-10,16H,1H3
InChIKeyQUOQGHJRCRMZTB-UHFFFAOYSA-N
XLogP4.84
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174571813
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174569748
10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde
CID 174571767
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde
CID 174556873
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174571768
2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174556951
1-(3-chloro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114653245
1-(3-chloro-2-pyridinyl)-N-(4-fluoro-3-methylphenyl)pyrrole-2-sulfonamide
CID 70139614
1-(3-chloro-2-pyridinyl)pyrrole-2-carboxamide
CID 154110164
2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174489602
6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one
CID 66854458
6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 21113390

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 175259645) is 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde is Cc1cc(Cl)cc2c1N=C(c1cccn1-c1ncccc1Cl)OC2C=O.
What is the InChIKey of 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is QUOQGHJRCRMZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2/c1-11-8-12(20)9-13-16(10-25)26-19(23-17(11)13)15-5-3-7-24(15)18-14(21)4-2-6-22-18/h2-10,16H,1H3.
What are the key properties of 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 386.24 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 175259645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).