N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide

C17H16BrN3O4 — CID 110506652

IUPACN-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C17H16BrN3O4/c1-2-9-25-16-8-3-12(10-15(16)18)11-19-20-17(22)13-4-6-14(7-5-13)21(23)24/h3-8,10-11H,2,9H2,1H3,(H,20,22)/b19-11+
InChIKeyNUNBXUPHNHOCNO-YBFXNURJSA-N
MW406.24 g/mol
LogP3.91
Rot. Bonds7

About N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide

N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 110506652) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
PubChem CID110506652
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC NameN-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C17H16BrN3O4/c1-2-9-25-16-8-3-12(10-15(16)18)11-19-20-17(22)13-4-6-14(7-5-13)21(23)24/h3-8,10-11H,2,9H2,1H3,(H,20,22)/b19-11+
InChIKeyNUNBXUPHNHOCNO-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

N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506641
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126270335
N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide
CID 126057498
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135420166
N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126339251
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945403
N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 133169663
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509521
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide (CID 110506652) is N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide is CCCOc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is NUNBXUPHNHOCNO-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-2-9-25-16-8-3-12(10-15(16)18)11-19-20-17(22)13-4-6-14(7-5-13)21(23)24/h3-8,10-11H,2,9H2,1H3,(H,20,22)/b19-11+.
What are the key properties of N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide 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)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 110506652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).