2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide

C14H12ClN3O3 — CID 61030670

IUPAC2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12ClN3O3/c15-12-7-10(18(19)20)5-6-13(12)21-8-9-3-1-2-4-11(9)14(16)17/h1-7H,8H2,(H3,16,17)
InChIKeyWDGUUPXHOLKLTI-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.11
Rot. Bonds5

About 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide

2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide (PubChem CID 61030670) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide
PubChem CID61030670
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12ClN3O3/c15-12-7-10(18(19)20)5-6-13(12)21-8-9-3-1-2-4-11(9)14(16)17/h1-7H,8H2,(H3,16,17)
InChIKeyWDGUUPXHOLKLTI-UHFFFAOYSA-N
XLogP3.11
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide
CID 61030527
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
5-bromo-2-(2-chloro-4-nitrophenoxy)benzenecarboximidamide
CID 114893295
2-(2-chloro-4-nitrophenoxy)benzamide
CID 9251332
methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681745
2-(2-chloro-5-nitrophenoxy)-3-methylbenzenecarboximidamide
CID 107110702
2-[(2,5-difluorophenoxy)methyl]benzenecarboximidamide
CID 55168136
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
2-[(2-fluorophenyl)methoxy]-5-nitrobenzamide
CID 91681710
1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 35796656
[2-(2-chloro-4-nitrophenoxy)phenyl]methanamine
CID 54915300
2-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzenecarboximidamide
CID 61034967

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide?
The IUPAC name of 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide (CID 61030670) is 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide?
The InChIKey is WDGUUPXHOLKLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-12-7-10(18(19)20)5-6-13(12)21-8-9-3-1-2-4-11(9)14(16)17/h1-7H,8H2,(H3,16,17).
What are the key properties of 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide?
2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide has a molecular weight of 305.72 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 61030670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).