2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate

C14H10ClN2O3- — CID 7605931

IUPAC2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
SMILESCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(Cl)c1
InChIInChI=1S/C14H11ClN2O3/c1-9-2-4-13(12(15)6-9)16-8-10-7-11(17(19)20)3-5-14(10)18/h2-8,18H,1H3/p-1/b16-8+
InChIKeyDYUTYLICHYSEDZ-LZYBPNLTSA-M
MW289.70 g/mol
LogP3.38
Rot. Bonds3

About 2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate

2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate (PubChem CID 7605931) has the molecular formula C14H10ClN2O3- and a molecular weight of 289.70 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
PubChem CID7605931
Molecular FormulaC14H10ClN2O3-
Molecular Weight289.70 g/mol
Exact Mass289.04
IUPAC Name2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
SMILESCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(Cl)c1
InChIInChI=1S/C14H11ClN2O3/c1-9-2-4-13(12(15)6-9)16-8-10-7-11(17(19)20)3-5-14(10)18/h2-8,18H,1H3/p-1/b16-8+
InChIKeyDYUTYLICHYSEDZ-LZYBPNLTSA-M
XLogP3.38
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate
CID 2180482
lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)
CID 170840880
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
N-(2-chloro-4-nitrophenyl)-1-phenylmethanimine
CID 95564004
1-(2,3-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 4266923
2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate
CID 2217504
CID 136620756
CID 136620756
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
N-(2,4-dichlorophenyl)-1-(4-nitrophenyl)methanimine
CID 690794

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate (CID 7605931) is 2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate is Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate?
The InChIKey is DYUTYLICHYSEDZ-LZYBPNLTSA-M. The full InChI is InChI=1S/C14H11ClN2O3/c1-9-2-4-13(12(15)6-9)16-8-10-7-11(17(19)20)3-5-14(10)18/h2-8,18H,1H3/p-1/b16-8+.
What are the key properties of 2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate?
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate has a molecular weight of 289.70 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7605931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).