2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide

C16H14Cl2N4O4 — CID 135533818

IUPAC2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
SMILESCC(Nc1cccc(Cl)c1)C(=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14Cl2N4O4/c1-9(20-13-4-2-3-11(17)6-13)16(24)21-19-8-10-5-12(18)7-14(15(10)23)22(25)26/h2-9,20,23H,1H3,(H,21,24)/b19-8+
InChIKeyMMAQDWVGUZTFAV-UFWORHAWSA-N
MW397.22 g/mol
LogP3.56
Rot. Bonds6

About 2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide

2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide (PubChem CID 135533818) has the molecular formula C16H14Cl2N4O4 and a molecular weight of 397.22 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
PubChem CID135533818
Molecular FormulaC16H14Cl2N4O4
Molecular Weight397.22 g/mol
Exact Mass396.04
IUPAC Name2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
SMILESCC(Nc1cccc(Cl)c1)C(=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14Cl2N4O4/c1-9(20-13-4-2-3-11(17)6-13)16(24)21-19-8-10-5-12(18)7-14(15(10)23)22(25)26/h2-9,20,23H,1H3,(H,21,24)/b19-8+
InChIKeyMMAQDWVGUZTFAV-UFWORHAWSA-N
XLogP3.56
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide (CID 135533818) is 2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide is CC(Nc1cccc(Cl)c1)C(=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The InChIKey is MMAQDWVGUZTFAV-UFWORHAWSA-N. The full InChI is InChI=1S/C16H14Cl2N4O4/c1-9(20-13-4-2-3-11(17)6-13)16(24)21-19-8-10-5-12(18)7-14(15(10)23)22(25)26/h2-9,20,23H,1H3,(H,21,24)/b19-8+.
What are the key properties of 2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide has a molecular weight of 397.22 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 135533818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).