N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide

C16H13BrClN3O4 — CID 124549000

IUPACN-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCOc1c(Cl)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C16H13BrClN3O4/c1-25-16-12(17)6-10(7-13(16)18)9-19-20-15(22)8-11-4-2-3-5-14(11)21(23)24/h2-7,9H,8H2,1H3,(H,20,22)/b19-9+
InChIKeyAXWTZNHUZQHAHU-DJKKODMXSA-N
MW426.65 g/mol
LogP3.71
Rot. Bonds6

About N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 124549000) has the molecular formula C16H13BrClN3O4 and a molecular weight of 426.65 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID124549000
Molecular FormulaC16H13BrClN3O4
Molecular Weight426.65 g/mol
Exact Mass424.98
IUPAC NameN-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCOc1c(Cl)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C16H13BrClN3O4/c1-25-16-12(17)6-10(7-13(16)18)9-19-20-15(22)8-11-4-2-3-5-14(11)21(23)24/h2-7,9H,8H2,1H3,(H,20,22)/b19-9+
InChIKeyAXWTZNHUZQHAHU-DJKKODMXSA-N
XLogP3.71
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549994
N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3955282
methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124553656
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4642031
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378589
N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378521
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3433096
N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3317962
N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124552236
2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5200719
N-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375692
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide (CID 124549000) is N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide is COc1c(Cl)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is AXWTZNHUZQHAHU-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13BrClN3O4/c1-25-16-12(17)6-10(7-13(16)18)9-19-20-15(22)8-11-4-2-3-5-14(11)21(23)24/h2-7,9H,8H2,1H3,(H,20,22)/b19-9+.
What are the key properties of N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 426.65 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 124549000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).