N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide

C16H13ClN4O5 — CID 126256356

IUPACN-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
SMILESNC(=O)COc1ccc(Cl)cc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13ClN4O5/c17-12-3-6-14(26-9-15(18)22)11(7-12)8-19-20-16(23)10-1-4-13(5-2-10)21(24)25/h1-8H,9H2,(H2,18,22)(H,20,23)/b19-8+
InChIKeyLNUDZPQNHDRTTC-UFWORHAWSA-N
MW376.76 g/mol
LogP1.88
Rot. Bonds7

About N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide

N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 126256356) has the molecular formula C16H13ClN4O5 and a molecular weight of 376.76 g/mol. Its IUPAC name is N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
PubChem CID126256356
Molecular FormulaC16H13ClN4O5
Molecular Weight376.76 g/mol
Exact Mass376.06
IUPAC NameN-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
SMILESNC(=O)COc1ccc(Cl)cc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13ClN4O5/c17-12-3-6-14(26-9-15(18)22)11(7-12)8-19-20-16(23)10-1-4-13(5-2-10)21(24)25/h1-8H,9H2,(H2,18,22)(H,20,23)/b19-8+
InChIKeyLNUDZPQNHDRTTC-UFWORHAWSA-N
XLogP1.88
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126257004
N-[(E)-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126263395
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267751
N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 133169708
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 124541111
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718
4-(2-amino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3828860
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267673
[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126228321
[4-nitro-2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225321

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide (CID 126256356) is N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide is NC(=O)COc1ccc(Cl)cc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is LNUDZPQNHDRTTC-UFWORHAWSA-N. The full InChI is InChI=1S/C16H13ClN4O5/c17-12-3-6-14(26-9-15(18)22)11(7-12)8-19-20-16(23)10-1-4-13(5-2-10)21(24)25/h1-8H,9H2,(H2,18,22)(H,20,23)/b19-8+.
What are the key properties of N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 376.76 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 126256356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).