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

C22H17ClN4O5 — CID 135472807

IUPACN-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C22H17ClN4O5/c1-13-5-2-3-8-18(13)22(30)25-17-7-4-6-14(10-17)21(29)26-24-12-15-9-16(23)11-19(20(15)28)27(31)32/h2-12,28H,1H3,(H,25,30)(H,26,29)/b24-12+
InChIKeyBNBJEPHFXKGULO-WYMPLXKRSA-N
MW452.85 g/mol
LogP4.28
Rot. Bonds6

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

N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide (PubChem CID 135472807) has the molecular formula C22H17ClN4O5 and a molecular weight of 452.85 g/mol. Its IUPAC name is N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
PubChem CID135472807
Molecular FormulaC22H17ClN4O5
Molecular Weight452.85 g/mol
Exact Mass452.09
IUPAC NameN-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C22H17ClN4O5/c1-13-5-2-3-8-18(13)22(30)25-17-7-4-6-14(10-17)21(29)26-24-12-15-9-16(23)11-19(20(15)28)27(31)32/h2-12,28H,1H3,(H,25,30)(H,26,29)/b24-12+
InChIKeyBNBJEPHFXKGULO-WYMPLXKRSA-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

N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136868853
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007
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
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 135688283
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 5186191
N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136774361
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 137069281
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 135644017
4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
CID 1365570
(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136718670

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide (CID 135472807) is N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide?
The InChIKey is BNBJEPHFXKGULO-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17ClN4O5/c1-13-5-2-3-8-18(13)22(30)25-17-7-4-6-14(10-17)21(29)26-24-12-15-9-16(23)11-19(20(15)28)27(31)32/h2-12,28H,1H3,(H,25,30)(H,26,29)/b24-12+.
What are the key properties of N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide?
N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-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-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 135472807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).