2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide

C16H14ClN3O4 — CID 135554740

IUPAC2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])cc(C)c2O)c(Cl)c1
InChIInChI=1S/C16H14ClN3O4/c1-9-3-4-13(14(17)5-9)16(22)19-18-8-11-7-12(20(23)24)6-10(2)15(11)21/h3-8,21H,1-2H3,(H,19,22)/b18-8-
InChIKeyCBYSFGBCQHJXBB-LSCVHKIXSA-N
MW347.76 g/mol
LogP3.33
Rot. Bonds4

About 2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide (PubChem CID 135554740) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide
PubChem CID135554740
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])cc(C)c2O)c(Cl)c1
InChIInChI=1S/C16H14ClN3O4/c1-9-3-4-13(14(17)5-9)16(22)19-18-8-11-7-12(20(23)24)6-10(2)15(11)21/h3-8,21H,1-2H3,(H,19,22)/b18-8-
InChIKeyCBYSFGBCQHJXBB-LSCVHKIXSA-N
XLogP3.33
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.33
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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Related Compounds

N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]benzamide
CID 135554639
2-chloro-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 40963819
2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 136714380
2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3328921
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 7373616
2-chloro-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137170826
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 3383758
2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide
CID 135578419
2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide
CID 6896329

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide (CID 135554740) is 2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])cc(C)c2O)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
The InChIKey is CBYSFGBCQHJXBB-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-9-3-4-13(14(17)5-9)16(22)19-18-8-11-7-12(20(23)24)6-10(2)15(11)21/h3-8,21H,1-2H3,(H,19,22)/b18-8-.
What are the key properties of 2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide has a molecular weight of 347.76 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 135554740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).