N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide

C20H12BrClN4O3 — CID 2310004

IUPACN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide
SMILESO=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H12BrClN4O3/c21-13-5-8-18-23-19(15-4-2-1-3-12(15)10-25(18)11-13)24-20(27)16-9-14(26(28)29)6-7-17(16)22/h1-9,11H,10H2/b24-19-
InChIKeyFEPJQVKAPHOIFD-CLCOLTQESA-N
MW471.70 g/mol
LogP4.86
Rot. Bonds2

About N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide

N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide (PubChem CID 2310004) has the molecular formula C20H12BrClN4O3 and a molecular weight of 471.70 g/mol. Its IUPAC name is N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide
PubChem CID2310004
Molecular FormulaC20H12BrClN4O3
Molecular Weight471.70 g/mol
Exact Mass469.98
IUPAC NameN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide
SMILESO=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H12BrClN4O3/c21-13-5-8-18-23-19(15-4-2-1-3-12(15)10-25(18)11-13)24-20(27)16-9-14(26(28)29)6-7-17(16)22/h1-9,11H,10H2/b24-19-
InChIKeyFEPJQVKAPHOIFD-CLCOLTQESA-N
XLogP4.86
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.70
LogP ≤ 54.86
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)-4-nitrobenzamide
CID 4089508
(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 2309554
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4077898
6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide
CID 2307953
2-chloro-5-nitrobenzoyl isothiocyanate
CID 15740293
methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
CID 159883686
N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide
CID 4654036
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2631302
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
CID 161054765
CID 161054765
(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone
CID 603525
4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide
CID 2328347

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide?
The IUPAC name of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide (CID 2310004) is N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide is O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide?
The InChIKey is FEPJQVKAPHOIFD-CLCOLTQESA-N. The full InChI is InChI=1S/C20H12BrClN4O3/c21-13-5-8-18-23-19(15-4-2-1-3-12(15)10-25(18)11-13)24-20(27)16-9-14(26(28)29)6-7-17(16)22/h1-9,11H,10H2/b24-19-.
What are the key properties of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide?
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide has a molecular weight of 471.70 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 2310004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).