N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide

C16H12BrN3O3 — CID 1367855

IUPACN-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide
SMILESO=C(NN=C/C(Br)=C\c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrN3O3/c17-13(10-12-6-2-1-3-7-12)11-18-19-16(21)14-8-4-5-9-15(14)20(22)23/h1-11H,(H,19,21)/b13-10+,18-11?
InChIKeyPARZEVOWWRKIID-XFZGLGFCSA-N
MW374.19 g/mol
LogP3.75
Rot. Bonds5

About N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide

N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide (PubChem CID 1367855) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide
PubChem CID1367855
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC NameN-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide
SMILESO=C(NN=C/C(Br)=C\c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrN3O3/c17-13(10-12-6-2-1-3-7-12)11-18-19-16(21)14-8-4-5-9-15(14)20(22)23/h1-11H,(H,19,21)/b13-10+,18-11?
InChIKeyPARZEVOWWRKIID-XFZGLGFCSA-N
XLogP3.75
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.75
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

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-hydroxybenzamide
CID 5333947
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-pyrrol-1-ylbenzamide
CID 6025230
5-bromo-N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-hydroxybenzamide
CID 6896293
1-N-[(2-bromo-3-phenylprop-2-enylidene)amino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 123764142
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-phenylacetamide
CID 5407602
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
CID 137021200
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]pyridine-3-carboxamide
CID 6869295
2-nitro-N-(pyridin-2-ylmethylideneamino)benzamide
CID 4263662
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5394670
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide
CID 18279525

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide?
The IUPAC name of N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide (CID 1367855) is N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide.
What is the SMILES notation for N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide?
The canonical SMILES for N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide is O=C(NN=C/C(Br)=C\c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide?
The InChIKey is PARZEVOWWRKIID-XFZGLGFCSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c17-13(10-12-6-2-1-3-7-12)11-18-19-16(21)14-8-4-5-9-15(14)20(22)23/h1-11H,(H,19,21)/b13-10+,18-11?.
What are the key properties of N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide?
N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide has a molecular weight of 374.19 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide is sourced from PubChem (CID 1367855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).