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

C21H16ClN3O4 — CID 3670796

IUPACN-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C21H16ClN3O4/c1-13-5-2-3-8-18(13)21(27)24-17-7-4-6-16(11-17)23-12-14-9-15(22)10-19(20(14)26)25(28)29/h2-12,26H,1H3,(H,24,27)/b23-12+
InChIKeyMDUCBZNQFFSDJJ-FSJBWODESA-N
MW409.83 g/mol
LogP5.27
Rot. Bonds5

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

N-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide (PubChem CID 3670796) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is N-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide
PubChem CID3670796
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC NameN-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C21H16ClN3O4/c1-13-5-2-3-8-18(13)21(27)24-17-7-4-6-16(11-17)23-12-14-9-15(22)10-19(20(14)26)25(28)29/h2-12,26H,1H3,(H,24,27)/b23-12+
InChIKeyMDUCBZNQFFSDJJ-FSJBWODESA-N
XLogP5.27
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.83
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide (CID 3670796) is N-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of N-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide?
The InChIKey is MDUCBZNQFFSDJJ-FSJBWODESA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-13-5-2-3-8-18(13)21(27)24-17-7-4-6-16(11-17)23-12-14-9-15(22)10-19(20(14)26)25(28)29/h2-12,26H,1H3,(H,24,27)/b23-12+.
What are the key properties of N-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide?
N-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide has a molecular weight of 409.83 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylbenzamide is sourced from PubChem (CID 3670796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).