2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide

C21H13BrN4O4 — CID 3256939

IUPAC2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C=NNC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C21H13BrN4O4/c22-19-4-2-1-3-18(19)21(27)25-24-13-14-5-8-17(9-6-14)30-20-10-7-16(26(28)29)11-15(20)12-23/h1-11,13H,(H,25,27)
InChIKeyHJBYSTDAMAUUDK-UHFFFAOYSA-N
MW465.26 g/mol
LogP4.79
Rot. Bonds6

About 2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide

2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide (PubChem CID 3256939) has the molecular formula C21H13BrN4O4 and a molecular weight of 465.26 g/mol. Its IUPAC name is 2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
PubChem CID3256939
Molecular FormulaC21H13BrN4O4
Molecular Weight465.26 g/mol
Exact Mass464.01
IUPAC Name2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C=NNC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C21H13BrN4O4/c22-19-4-2-1-3-18(19)21(27)25-24-13-14-5-8-17(9-6-14)30-20-10-7-16(26(28)29)11-15(20)12-23/h1-11,13H,(H,25,27)
InChIKeyHJBYSTDAMAUUDK-UHFFFAOYSA-N
XLogP4.79
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide
CID 3388601
3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
CID 1001701
2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245239
2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146920
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate
CID 3740486
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
2-amino-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 5407743
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396318
2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
CID 60704050
[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6127919
3,5-dibromo-2-hydroxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 5331629
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6085471

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide (CID 3256939) is 2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide is N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C=NNC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The InChIKey is HJBYSTDAMAUUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4O4/c22-19-4-2-1-3-18(19)21(27)25-24-13-14-5-8-17(9-6-14)30-20-10-7-16(26(28)29)11-15(20)12-23/h1-11,13H,(H,25,27).
What are the key properties of 2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide has a molecular weight of 465.26 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 3256939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).