methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate

C16H13ClN2O4 — CID 126102717

IUPACmethyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1C
InChIInChI=1S/C16H13ClN2O4/c1-10-13(16(20)23-2)4-3-5-15(10)18-9-11-8-12(19(21)22)6-7-14(11)17/h3-9H,1-2H3/b18-9+
InChIKeyKAOLOUCOIPYSAO-GIJQJNRQSA-N
MW332.74 g/mol
LogP4.09
Rot. Bonds4

About methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate

methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate (PubChem CID 126102717) has the molecular formula C16H13ClN2O4 and a molecular weight of 332.74 g/mol. Its IUPAC name is methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate
PubChem CID126102717
Molecular FormulaC16H13ClN2O4
Molecular Weight332.74 g/mol
Exact Mass332.06
IUPAC Namemethyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1C
InChIInChI=1S/C16H13ClN2O4/c1-10-13(16(20)23-2)4-3-5-15(10)18-9-11-8-12(19(21)22)6-7-14(11)17/h3-9H,1-2H3/b18-9+
InChIKeyKAOLOUCOIPYSAO-GIJQJNRQSA-N
XLogP4.09
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 54.09
H-Bond Donors ≤ 50
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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Related Compounds

methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192
4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid
CID 126101233
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]methanamine
CID 94841683
1-(2,3-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 4266923
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 94847766
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate
CID 78904302
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807
methyl 2-methoxy-4-nitrobenzoate
CID 10798535

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate (CID 126102717) is methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate is COC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1C.
What is the InChIKey of methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate?
The InChIKey is KAOLOUCOIPYSAO-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13ClN2O4/c1-10-13(16(20)23-2)4-3-5-15(10)18-9-11-8-12(19(21)22)6-7-14(11)17/h3-9H,1-2H3/b18-9+.
What are the key properties of methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate?
methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate has a molecular weight of 332.74 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 126102717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).