N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide

C16H14BrN3O4 — CID 9014955

IUPACN-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H14BrN3O4/c1-10(12-5-8-15(24-2)14(17)9-12)18-19-16(21)11-3-6-13(7-4-11)20(22)23/h3-9H,1-2H3,(H,19,21)/b18-10-
InChIKeyNHBPFFSHSBKCCV-ZDLGFXPLSA-N
MW392.21 g/mol
LogP3.52
Rot. Bonds5

About N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide

N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide (PubChem CID 9014955) has the molecular formula C16H14BrN3O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
PubChem CID9014955
Molecular FormulaC16H14BrN3O4
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC NameN-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H14BrN3O4/c1-10(12-5-8-15(24-2)14(17)9-12)18-19-16(21)11-3-6-13(7-4-11)20(22)23/h3-9H,1-2H3,(H,19,21)/b18-10-
InChIKeyNHBPFFSHSBKCCV-ZDLGFXPLSA-N
XLogP3.52
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.52
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-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide
CID 9014893
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 4185393
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
CID 9014892
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
CID 9014897
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-4-nitrobenzamide
CID 5438350
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
2-methoxy-5-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4552402
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide (CID 9014955) is N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide is COc1ccc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide?
The InChIKey is NHBPFFSHSBKCCV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H14BrN3O4/c1-10(12-5-8-15(24-2)14(17)9-12)18-19-16(21)11-3-6-13(7-4-11)20(22)23/h3-9H,1-2H3,(H,19,21)/b18-10-.
What are the key properties of N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide?
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide has a molecular weight of 392.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 9014955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).