N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide

C15H12BrN3O3 — CID 126221857

IUPACN-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12BrN3O3/c1-10-3-2-4-12(7-10)15(20)18-17-9-11-5-6-13(16)14(8-11)19(21)22/h2-9H,1H3,(H,18,20)/b17-9+
InChIKeyCYYMLQCLOYOGFJ-RQZCQDPDSA-N
MW362.18 g/mol
LogP3.43
Rot. Bonds4

About N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide

N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide (PubChem CID 126221857) has the molecular formula C15H12BrN3O3 and a molecular weight of 362.18 g/mol. Its IUPAC name is N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide
PubChem CID126221857
Molecular FormulaC15H12BrN3O3
Molecular Weight362.18 g/mol
Exact Mass361.01
IUPAC NameN-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12BrN3O3/c1-10-3-2-4-12(7-10)15(20)18-17-9-11-5-6-13(16)14(8-11)19(21)22/h2-9H,1H3,(H,18,20)/b17-9+
InChIKeyCYYMLQCLOYOGFJ-RQZCQDPDSA-N
XLogP3.43
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
3-bromo-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579599
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 7373616
3-methyl-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5394581
3-chloro-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9174858
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-[(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 1364490
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 5342520
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]benzamide
CID 693438
N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136868853
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 135400409
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 136852017

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide?
The IUPAC name of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide (CID 126221857) is N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide.
What is the SMILES notation for N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide?
The canonical SMILES for N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide is Cc1cccc(C(=O)N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide?
The InChIKey is CYYMLQCLOYOGFJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H12BrN3O3/c1-10-3-2-4-12(7-10)15(20)18-17-9-11-5-6-13(16)14(8-11)19(21)22/h2-9H,1H3,(H,18,20)/b17-9+.
What are the key properties of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide?
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide has a molecular weight of 362.18 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide is sourced from PubChem (CID 126221857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).