N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide

C14H9BrN4O5 — CID 3090053

IUPACN-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide
SMILESO=C(NN=Cc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrN4O5/c15-11-3-1-9(2-4-11)8-16-17-14(20)10-5-12(18(21)22)7-13(6-10)19(23)24/h1-8H,(H,17,20)
InChIKeyTYQBTRPGPZBUJC-UHFFFAOYSA-N
MW393.15 g/mol
LogP3.03
Rot. Bonds5

About N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide

N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide (PubChem CID 3090053) has the molecular formula C14H9BrN4O5 and a molecular weight of 393.15 g/mol. Its IUPAC name is N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide
PubChem CID3090053
Molecular FormulaC14H9BrN4O5
Molecular Weight393.15 g/mol
Exact Mass391.98
IUPAC NameN-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide
SMILESO=C(NN=Cc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrN4O5/c15-11-3-1-9(2-4-11)8-16-17-14(20)10-5-12(18(21)22)7-13(6-10)19(23)24/h1-8H,(H,17,20)
InChIKeyTYQBTRPGPZBUJC-UHFFFAOYSA-N
XLogP3.03
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.15
LogP ≤ 53.03
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

3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide
CID 2185358
4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 5457889
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
3-amino-N-[(Z)-(4-anilinophenyl)methylideneamino]-5-nitrobenzamide
CID 9045102
3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide
CID 135822183
3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide
CID 39844328
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 5440764
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135420166
3,5-dibromo-2-hydroxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 5331629
3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 139795331

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide?
The IUPAC name of N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide (CID 3090053) is N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide is O=C(NN=Cc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide?
The InChIKey is TYQBTRPGPZBUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O5/c15-11-3-1-9(2-4-11)8-16-17-14(20)10-5-12(18(21)22)7-13(6-10)19(23)24/h1-8H,(H,17,20).
What are the key properties of N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide?
N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide has a molecular weight of 393.15 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide is sourced from PubChem (CID 3090053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).