3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

C16H13ClN4O5 — CID 171136007

IUPAC3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C16H13ClN4O5/c1-9(22)19-13-4-2-3-10(6-13)16(24)20-18-8-11-5-12(17)7-14(15(11)23)21(25)26/h2-8,23H,1H3,(H,19,22)(H,20,24)
InChIKeyXWRUZQFHOPWRHC-UHFFFAOYSA-N
MW376.76 g/mol
LogP2.68
Rot. Bonds5

About 3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 171136007) has the molecular formula C16H13ClN4O5 and a molecular weight of 376.76 g/mol. Its IUPAC name is 3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
PubChem CID171136007
Molecular FormulaC16H13ClN4O5
Molecular Weight376.76 g/mol
Exact Mass376.06
IUPAC Name3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C16H13ClN4O5/c1-9(22)19-13-4-2-3-10(6-13)16(24)20-18-8-11-5-12(17)7-14(15(11)23)21(25)26/h2-8,23H,1H3,(H,19,22)(H,20,24)
InChIKeyXWRUZQFHOPWRHC-UHFFFAOYSA-N
XLogP2.68
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136868853
N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135472807
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171135932
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 5186191
3-acetamido-N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3917613
4-chloro-2-[(E)-[(3-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 135615920
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135623996
N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136774361
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 135688283
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (CID 171136007) is 3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is CC(=O)Nc1cccc(C(=O)NN=Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is XWRUZQFHOPWRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5/c1-9(22)19-13-4-2-3-10(6-13)16(24)20-18-8-11-5-12(17)7-14(15(11)23)21(25)26/h2-8,23H,1H3,(H,19,22)(H,20,24).
What are the key properties of 3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 376.76 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 171136007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).