N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide

C15H11Cl2N3O4 — CID 135445493

IUPACN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C15H11Cl2N3O4/c1-8-2-3-13(20(23)24)11(4-8)15(22)19-18-7-9-5-10(16)6-12(17)14(9)21/h2-7,21H,1H3,(H,19,22)/b18-7+
InChIKeyZQZSMFAKLKBHDA-CNHKJKLMSA-N
MW368.18 g/mol
LogP3.68
Rot. Bonds4

About N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide (PubChem CID 135445493) has the molecular formula C15H11Cl2N3O4 and a molecular weight of 368.18 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide
PubChem CID135445493
Molecular FormulaC15H11Cl2N3O4
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C15H11Cl2N3O4/c1-8-2-3-13(20(23)24)11(4-8)15(22)19-18-7-9-5-10(16)6-12(17)14(9)21/h2-7,21H,1H3,(H,19,22)/b18-7+
InChIKeyZQZSMFAKLKBHDA-CNHKJKLMSA-N
XLogP3.68
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide (CID 135445493) is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide?
The InChIKey is ZQZSMFAKLKBHDA-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H11Cl2N3O4/c1-8-2-3-13(20(23)24)11(4-8)15(22)19-18-7-9-5-10(16)6-12(17)14(9)21/h2-7,21H,1H3,(H,19,22)/b18-7+.
What are the key properties of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide?
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide has a molecular weight of 368.18 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 135445493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).