2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide

C17H18ClN3O3 — CID 169367607

IUPAC2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide
SMILESCc1cc(C)c(C)c(Oc2cc(/N=C(/N)CCl)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H18ClN3O3/c1-10-4-11(2)12(3)16(5-10)24-15-7-13(20-17(19)9-18)6-14(8-15)21(22)23/h4-8H,9H2,1-3H3,(H2,19,20)
InChIKeyOAZLELSBDTXAGT-UHFFFAOYSA-N
MW347.80 g/mol
LogP4.54
Rot. Bonds5

About 2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide

2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide (PubChem CID 169367607) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide
PubChem CID169367607
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide
SMILESCc1cc(C)c(C)c(Oc2cc(/N=C(/N)CCl)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H18ClN3O3/c1-10-4-11(2)12(3)16(5-10)24-15-7-13(20-17(19)9-18)6-14(8-15)21(22)23/h4-8H,9H2,1-3H3,(H2,19,20)
InChIKeyOAZLELSBDTXAGT-UHFFFAOYSA-N
XLogP4.54
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-chloro-N'-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]ethanimidamide
CID 169366838
1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine
CID 168603863
ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate
CID 169365928
2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide
CID 169366207
3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid
CID 169365509
1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19279666
2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
CID 19521033
1-ethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19262248
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603764
4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19263664
4-bromo-1,3-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-5-carboxamide
CID 19480432

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide (CID 169367607) is 2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide is Cc1cc(C)c(C)c(Oc2cc(/N=C(/N)CCl)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide?
The InChIKey is OAZLELSBDTXAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-10-4-11(2)12(3)16(5-10)24-15-7-13(20-17(19)9-18)6-14(8-15)21(22)23/h4-8H,9H2,1-3H3,(H2,19,20).
What are the key properties of 2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide?
2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide has a molecular weight of 347.80 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide is sourced from PubChem (CID 169367607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).