2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide

C15H11Cl2N3O — CID 2317591

IUPAC2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide
SMILESO=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)C(Cl)Cl
InChIInChI=1S/C15H11Cl2N3O/c16-13(17)15(21)19-14-11-6-2-1-5-10(11)9-20-8-4-3-7-12(20)18-14/h1-8,13H,9H2/b19-14-
InChIKeyZNCZRFMTQVJFJX-RGEXLXHISA-N
MW320.18 g/mol
LogP3.06
Rot. Bonds1

About 2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide

2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide (PubChem CID 2317591) has the molecular formula C15H11Cl2N3O and a molecular weight of 320.18 g/mol. Its IUPAC name is 2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide
PubChem CID2317591
Molecular FormulaC15H11Cl2N3O
Molecular Weight320.18 g/mol
Exact Mass319.03
IUPAC Name2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide
SMILESO=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)C(Cl)Cl
InChIInChI=1S/C15H11Cl2N3O/c16-13(17)15(21)19-14-11-6-2-1-5-10(11)9-20-8-4-3-7-12(20)18-14/h1-8,13H,9H2/b19-14-
InChIKeyZNCZRFMTQVJFJX-RGEXLXHISA-N
XLogP3.06
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-4-carboxamide
CID 2335491
6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide
CID 2307953
N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4166689
N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2314330
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2333062
2-methyl-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)propanamide
CID 2314892
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-phenoxyacetamide
CID 2337748
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide
CID 4089508
methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
CID 159883686
(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide
CID 2312423
4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2313426
N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide
CID 4654036

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide?
The IUPAC name of 2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide (CID 2317591) is 2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide.
What is the SMILES notation for 2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide?
The canonical SMILES for 2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide is O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide?
The InChIKey is ZNCZRFMTQVJFJX-RGEXLXHISA-N. The full InChI is InChI=1S/C15H11Cl2N3O/c16-13(17)15(21)19-14-11-6-2-1-5-10(11)9-20-8-4-3-7-12(20)18-14/h1-8,13H,9H2/b19-14-.
What are the key properties of 2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide?
2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide has a molecular weight of 320.18 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide is sourced from PubChem (CID 2317591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).