3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate

C16H13ClN3O5- — CID 7334056

IUPAC3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1cc(Cl)ccc1OCC(=O)N/N=C/c1cc([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5/c1-10-6-12(17)2-5-15(10)25-9-16(22)19-18-8-11-7-13(21)3-4-14(11)20(23)24/h2-8,21H,9H2,1H3,(H,19,22)/p-1/b18-8+
InChIKeyJCCXDIPVZYJVAL-QGMBQPNBSA-M
MW362.75 g/mol
LogP2.16
Rot. Bonds6

About 3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate

3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 7334056) has the molecular formula C16H13ClN3O5- and a molecular weight of 362.75 g/mol. Its IUPAC name is 3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID7334056
Molecular FormulaC16H13ClN3O5-
Molecular Weight362.75 g/mol
Exact Mass362.05
IUPAC Name3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1cc(Cl)ccc1OCC(=O)N/N=C/c1cc([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5/c1-10-6-12(17)2-5-15(10)25-9-16(22)19-18-8-11-7-13(21)3-4-14(11)20(23)24/h2-8,21H,9H2,1H3,(H,19,22)/p-1/b18-8+
InChIKeyJCCXDIPVZYJVAL-QGMBQPNBSA-M
XLogP2.16
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-chloro-2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 766399
2-(2,4-dichlorophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 1246133
3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6921972
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 135644079
2-(2-bromo-4-chlorophenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4925945
N-[(Z)-(2-bromophenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 9317278
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6165893
5-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 7034418
methyl 2-[(Z)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 9218105
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6899811
N-[(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1381839

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate (CID 7334056) is 3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1cc([O-])ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is JCCXDIPVZYJVAL-QGMBQPNBSA-M. The full InChI is InChI=1S/C16H14ClN3O5/c1-10-6-12(17)2-5-15(10)25-9-16(22)19-18-8-11-7-13(21)3-4-14(11)20(23)24/h2-8,21H,9H2,1H3,(H,19,22)/p-1/b18-8+.
What are the key properties of 3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 362.75 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 7334056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).