2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate

C14H10ClN2O4- — CID 2185221

IUPAC2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N/c2cccc(Cl)c2)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O4/c1-21-12-5-9(14(18)13(7-12)17(19)20)8-16-11-4-2-3-10(15)6-11/h2-8,18H,1H3/p-1/b16-8+
InChIKeyOMXSSVXNYIGJOV-LZYBPNLTSA-M
MW305.70 g/mol
LogP3.08
Rot. Bonds4

About 2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate

2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate (PubChem CID 2185221) has the molecular formula C14H10ClN2O4- and a molecular weight of 305.70 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate
PubChem CID2185221
Molecular FormulaC14H10ClN2O4-
Molecular Weight305.70 g/mol
Exact Mass305.03
IUPAC Name2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N/c2cccc(Cl)c2)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O4/c1-21-12-5-9(14(18)13(7-12)17(19)20)8-16-11-4-2-3-10(15)6-11/h2-8,18H,1H3/p-1/b16-8+
InChIKeyOMXSSVXNYIGJOV-LZYBPNLTSA-M
XLogP3.08
TPSA87.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 53.08
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

4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
N-(3-chlorophenyl)-1-(4,5-dimethoxy-2-nitrophenyl)methanimine
CID 139227482
N-(3-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 4191287
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate
CID 7609712
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
CID 7606925
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate?
The IUPAC name of 2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate (CID 2185221) is 2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate.
What is the SMILES notation for 2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate?
The canonical SMILES for 2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate is COc1cc(/C=N/c2cccc(Cl)c2)c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate?
The InChIKey is OMXSSVXNYIGJOV-LZYBPNLTSA-M. The full InChI is InChI=1S/C14H11ClN2O4/c1-21-12-5-9(14(18)13(7-12)17(19)20)8-16-11-4-2-3-10(15)6-11/h2-8,18H,1H3/p-1/b16-8+.
What are the key properties of 2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate?
2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate has a molecular weight of 305.70 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate is sourced from PubChem (CID 2185221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).