(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide

C17H17ClN4O4 — CID 136718670

IUPAC(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
SMILESCc1ccccc1N[C@H](C)C(=O)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17ClN4O4/c1-10-5-3-4-6-14(10)20-11(2)17(24)21-19-9-12-7-13(18)8-15(16(12)23)22(25)26/h3-9,11,20,23H,1-2H3,(H,21,24)/b19-9-/t11-/m1/s1
InChIKeyMENLJTXJVAVNCN-CZPFXKHOSA-N
MW376.80 g/mol
LogP3.21
Rot. Bonds6

About (2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide

(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide (PubChem CID 136718670) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is (2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
PubChem CID136718670
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Name(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
SMILESCc1ccccc1N[C@H](C)C(=O)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17ClN4O4/c1-10-5-3-4-6-14(10)20-11(2)17(24)21-19-9-12-7-13(18)8-15(16(12)23)22(25)26/h3-9,11,20,23H,1-2H3,(H,21,24)/b19-9-/t11-/m1/s1
InChIKeyMENLJTXJVAVNCN-CZPFXKHOSA-N
XLogP3.21
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.21
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

(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 136720633
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 135688283
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957570
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 135606040
(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750371
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 5072788
(2S)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135877850
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 135716129
N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135472807
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 135644017

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide?
The IUPAC name of (2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide (CID 136718670) is (2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide?
The canonical SMILES for (2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide is Cc1ccccc1N[C@H](C)C(=O)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of (2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide?
The InChIKey is MENLJTXJVAVNCN-CZPFXKHOSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c1-10-5-3-4-6-14(10)20-11(2)17(24)21-19-9-12-7-13(18)8-15(16(12)23)22(25)26/h3-9,11,20,23H,1-2H3,(H,21,24)/b19-9-/t11-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide?
(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide has a molecular weight of 376.80 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide is sourced from PubChem (CID 136718670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).