3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide

C21H13BrN4O4 — CID 1001701

IUPAC3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=NNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C21H13BrN4O4/c22-17-5-2-4-15(10-17)21(27)25-24-13-14-3-1-6-19(9-14)30-20-8-7-18(26(28)29)11-16(20)12-23/h1-11,13H,(H,25,27)
InChIKeySVNSQPWZOWNYQE-UHFFFAOYSA-N
MW465.26 g/mol
LogP4.79
Rot. Bonds6

About 3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide

3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide (PubChem CID 1001701) has the molecular formula C21H13BrN4O4 and a molecular weight of 465.26 g/mol. Its IUPAC name is 3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
PubChem CID1001701
Molecular FormulaC21H13BrN4O4
Molecular Weight465.26 g/mol
Exact Mass464.01
IUPAC Name3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=NNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C21H13BrN4O4/c22-17-5-2-4-15(10-17)21(27)25-24-13-14-3-1-6-19(9-14)30-20-8-7-18(26(28)29)11-16(20)12-23/h1-11,13H,(H,25,27)
InChIKeySVNSQPWZOWNYQE-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

4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 71951586
2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
CID 3256939
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 71951551
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 171135969
N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide
CID 3388601
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
3-bromo-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579599
2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 41339746

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide (CID 1001701) is 3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide is N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=NNC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The InChIKey is SVNSQPWZOWNYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4O4/c22-17-5-2-4-15(10-17)21(27)25-24-13-14-3-1-6-19(9-14)30-20-8-7-18(26(28)29)11-16(20)12-23/h1-11,13H,(H,25,27).
What are the key properties of 3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
3-bromo-N-[[3-(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 3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 1001701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).