2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide

C16H15ClN4O4 — CID 135957595

IUPAC2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCC(Nc1ccc(Cl)cc1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H15ClN4O4/c1-10(19-13-4-2-12(17)3-5-13)16(23)20-18-9-11-8-14(21(24)25)6-7-15(11)22/h2-10,19,22H,1H3,(H,20,23)/b18-9+
InChIKeyUXEYJCBFNSIVGF-GIJQJNRQSA-N
MW362.77 g/mol
LogP2.90
Rot. Bonds6

About 2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide

2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 135957595) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
PubChem CID135957595
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Name2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCC(Nc1ccc(Cl)cc1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H15ClN4O4/c1-10(19-13-4-2-12(17)3-5-13)16(23)20-18-9-11-8-14(21(24)25)6-7-15(11)22/h2-10,19,22H,1H3,(H,20,23)/b18-9+
InChIKeyUXEYJCBFNSIVGF-GIJQJNRQSA-N
XLogP2.90
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.90
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

(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 137207087
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135830802
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136851943
2-(4-chloroanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135821532
(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-fluoroanilino)propanamide
CID 136884144
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-fluoroanilino)propanamide
CID 3634771
(2R)-2-(3-chlorophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135783828
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
CID 135679122
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
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897327
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 135619152

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide (CID 135957595) is 2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide is CC(Nc1ccc(Cl)cc1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is UXEYJCBFNSIVGF-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c1-10(19-13-4-2-12(17)3-5-13)16(23)20-18-9-11-8-14(21(24)25)6-7-15(11)22/h2-10,19,22H,1H3,(H,20,23)/b18-9+.
What are the key properties of 2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 362.77 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 135957595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).