N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide

C22H17ClN4O5 — CID 136868853

IUPACN-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(C(=O)N/N=C\c3cc(Cl)cc([N+](=O)[O-])c3O)c2)c1
InChIInChI=1S/C22H17ClN4O5/c1-13-4-2-5-14(8-13)21(29)25-18-7-3-6-15(10-18)22(30)26-24-12-16-9-17(23)11-19(20(16)28)27(31)32/h2-12,28H,1H3,(H,25,29)(H,26,30)/b24-12-
InChIKeySBGGVKXHGHXJFS-MSXFZWOLSA-N
MW452.85 g/mol
LogP4.28
Rot. Bonds6

About N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide

N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 136868853) has the molecular formula C22H17ClN4O5 and a molecular weight of 452.85 g/mol. Its IUPAC name is N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
PubChem CID136868853
Molecular FormulaC22H17ClN4O5
Molecular Weight452.85 g/mol
Exact Mass452.09
IUPAC NameN-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(C(=O)N/N=C\c3cc(Cl)cc([N+](=O)[O-])c3O)c2)c1
InChIInChI=1S/C22H17ClN4O5/c1-13-4-2-5-14(8-13)21(29)25-18-7-3-6-15(10-18)22(30)26-24-12-16-9-17(23)11-19(20(16)28)27(31)32/h2-12,28H,1H3,(H,25,29)(H,26,30)/b24-12-
InChIKeySBGGVKXHGHXJFS-MSXFZWOLSA-N
XLogP4.28
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.28
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

3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007
N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135472807
N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136774361
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
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide
CID 126221857
4-chloro-2-[[(4-methylphenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 4195262
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 135688283
4-chloro-2-[(E)-[(3-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 135615920
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 136628097

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide (CID 136868853) is N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C\c3cc(Cl)cc([N+](=O)[O-])c3O)c2)c1.
What is the InChIKey of N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is SBGGVKXHGHXJFS-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H17ClN4O5/c1-13-4-2-5-14(8-13)21(29)25-18-7-3-6-15(10-18)22(30)26-24-12-16-9-17(23)11-19(20(16)28)27(31)32/h2-12,28H,1H3,(H,25,29)(H,26,30)/b24-12-.
What are the key properties of N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 452.85 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 136868853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).