2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide

C14H12ClN3O3 — CID 169369365

IUPAC2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide
SMILESN/C(CCl)=N/c1ccc(Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClN3O3/c15-9-14(16)17-12-7-6-11(8-13(12)18(19)20)21-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17)
InChIKeyUCAVRKSAAIGIFM-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.61
Rot. Bonds5

About 2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide

2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide (PubChem CID 169369365) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide
PubChem CID169369365
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide
SMILESN/C(CCl)=N/c1ccc(Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClN3O3/c15-9-14(16)17-12-7-6-11(8-13(12)18(19)20)21-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17)
InChIKeyUCAVRKSAAIGIFM-UHFFFAOYSA-N
XLogP3.61
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.61
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-nitro-4-phenoxyphenol
CID 10775849
N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide
CID 169366129
2-chloro-N'-(5-nitronaphthalen-1-yl)ethanimidamide
CID 169367967
(2-nitro-5-phenoxyphenyl)methanamine
CID 141138055
3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide
CID 169368533
N'-(2-bromo-4-nitrophenyl)-2-chloroethanimidamide
CID 169365087
N'-(4-anilino-3-nitrophenyl)-2-chloroethanimidamide
CID 169365206
N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169366114
4-[(1-amino-2-chloroethylidene)amino]-2-nitrobenzoic acid
CID 169365408
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
CID 114252508
2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
CID 158109560
1-(2-nitro-4-phenoxyphenyl)pyrrolidine
CID 168515577

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide (CID 169369365) is 2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide is N/C(CCl)=N/c1ccc(Oc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide?
The InChIKey is UCAVRKSAAIGIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-9-14(16)17-12-7-6-11(8-13(12)18(19)20)21-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17).
What are the key properties of 2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide?
2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide has a molecular weight of 305.72 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(2-nitro-4-phenoxyphenyl)ethanimidamide is sourced from PubChem (CID 169369365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).