N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide

C17H16BrN3O4 — CID 133169663

IUPACN-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C17H16BrN3O4/c1-2-9-25-15-7-4-12(5-8-15)17(22)20-19-11-13-3-6-14(21(23)24)10-16(13)18/h3-8,10-11H,2,9H2,1H3,(H,20,22)/b19-11+
InChIKeyOCWOLHLBCSKSCV-YBFXNURJSA-N
MW406.24 g/mol
LogP3.91
Rot. Bonds7

About N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide

N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide (PubChem CID 133169663) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide
PubChem CID133169663
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC NameN-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C17H16BrN3O4/c1-2-9-25-15-7-4-12(5-8-15)17(22)20-19-11-13-3-6-14(21(23)24)10-16(13)18/h3-8,10-11H,2,9H2,1H3,(H,20,22)/b19-11+
InChIKeyOCWOLHLBCSKSCV-YBFXNURJSA-N
XLogP3.91
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.91
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'}

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Related Compounds

4-hexoxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4930536
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506652
N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506613
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658995
N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 133169708
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945403
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 4927415
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
CID 133169510
N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-4-propoxybenzamide
CID 133169560
4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 171131713

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide (CID 133169663) is N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide?
The InChIKey is OCWOLHLBCSKSCV-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-2-9-25-15-7-4-12(5-8-15)17(22)20-19-11-13-3-6-14(21(23)24)10-16(13)18/h3-8,10-11H,2,9H2,1H3,(H,20,22)/b19-11+.
What are the key properties of N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide?
N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide has a molecular weight of 406.24 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 133169663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).