N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide

C21H14BrN5O4 — CID 21380240

IUPACN-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide
SMILESN#Cc1ccccc1COc1ccc(/C=N/NC(=O)c2ncccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C21H14BrN5O4/c22-17-10-14(7-8-19(17)31-13-16-5-2-1-4-15(16)11-23)12-25-26-21(28)20-18(27(29)30)6-3-9-24-20/h1-10,12H,13H2,(H,26,28)/b25-12+
InChIKeyHXJPXOIYMPNAQG-BRJLIKDPSA-N
MW480.28 g/mol
LogP3.97
Rot. Bonds7

About N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide

N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide (PubChem CID 21380240) has the molecular formula C21H14BrN5O4 and a molecular weight of 480.28 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide
PubChem CID21380240
Molecular FormulaC21H14BrN5O4
Molecular Weight480.28 g/mol
Exact Mass479.02
IUPAC NameN-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide
SMILESN#Cc1ccccc1COc1ccc(/C=N/NC(=O)c2ncccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C21H14BrN5O4/c22-17-10-14(7-8-19(17)31-13-16-5-2-1-4-15(16)11-23)12-25-26-21(28)20-18(27(29)30)6-3-9-24-20/h1-10,12H,13H2,(H,26,28)/b25-12+
InChIKeyHXJPXOIYMPNAQG-BRJLIKDPSA-N
XLogP3.97
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1363803
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
CID 2336177
5-bromo-N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 126149177
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide
CID 4535332
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397284
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3413947
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
CID 3668961
N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 6065682
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378663
N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 4223110
N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124552236
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide (CID 21380240) is N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide is N#Cc1ccccc1COc1ccc(/C=N/NC(=O)c2ncccc2[N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide?
The InChIKey is HXJPXOIYMPNAQG-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H14BrN5O4/c22-17-10-14(7-8-19(17)31-13-16-5-2-1-4-15(16)11-23)12-25-26-21(28)20-18(27(29)30)6-3-9-24-20/h1-10,12H,13H2,(H,26,28)/b25-12+.
What are the key properties of N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide?
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide has a molecular weight of 480.28 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide is sourced from PubChem (CID 21380240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).