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

C20H13ClN4O3 — CID 4089508

IUPACN-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide
SMILESO=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13ClN4O3/c21-15-7-10-18-22-19(17-4-2-1-3-14(17)11-24(18)12-15)23-20(26)13-5-8-16(9-6-13)25(27)28/h1-10,12H,11H2/b23-19-
InChIKeyAKPRQYHVDFKJND-NMWGTECJSA-N
MW392.80 g/mol
LogP4.05
Rot. Bonds2

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

N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide (PubChem CID 4089508) has the molecular formula C20H13ClN4O3 and a molecular weight of 392.80 g/mol. Its IUPAC name is N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide
PubChem CID4089508
Molecular FormulaC20H13ClN4O3
Molecular Weight392.80 g/mol
Exact Mass392.07
IUPAC NameN-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide
SMILESO=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13ClN4O3/c21-15-7-10-18-22-19(17-4-2-1-3-14(17)11-24(18)12-15)23-20(26)13-5-8-16(9-6-13)25(27)28/h1-10,12H,11H2/b23-19-
InChIKeyAKPRQYHVDFKJND-NMWGTECJSA-N
XLogP4.05
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2333062
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4077898
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide
CID 2310004
4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2313426
(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 2309554
6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide
CID 2307953
3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2309482
methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
CID 159883686
N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2314330
N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide
CID 4654036
4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide
CID 23252797
N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4166689

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide?
The IUPAC name of N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide (CID 4089508) is N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide.
What is the SMILES notation for N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide?
The canonical SMILES for N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide is O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide?
The InChIKey is AKPRQYHVDFKJND-NMWGTECJSA-N. The full InChI is InChI=1S/C20H13ClN4O3/c21-15-7-10-18-22-19(17-4-2-1-3-14(17)11-24(18)12-15)23-20(26)13-5-8-16(9-6-13)25(27)28/h1-10,12H,11H2/b23-19-.
What are the key properties of N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide?
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide has a molecular weight of 392.80 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide is sourced from PubChem (CID 4089508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).