3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide

C14H12ClN3O3 — CID 62305355

IUPAC3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O3/c15-11-4-5-12(18(19)20)13(7-11)21-8-9-2-1-3-10(6-9)14(16)17/h1-7H,8H2,(H3,16,17)
InChIKeyAKYOHBCWQQOIMS-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.11
Rot. Bonds5

About 3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide

3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide (PubChem CID 62305355) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide
PubChem CID62305355
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O3/c15-11-4-5-12(18(19)20)13(7-11)21-8-9-2-1-3-10(6-9)14(16)17/h1-7H,8H2,(H3,16,17)
InChIKeyAKYOHBCWQQOIMS-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'}

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Related Compounds

3-[(2-fluoro-5-methylphenoxy)methyl]benzenecarboximidamide
CID 64853652
4-[(3-carbamimidoylphenyl)methoxy]-3,5-dichlorobenzenecarboximidamide
CID 73355195
4-[(5-chloro-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62466940
3-[(2,4-difluorophenoxy)methyl]benzenecarboximidamide
CID 24704765
3-[(5-chloro-2-nitrophenoxy)methyl]pyridine
CID 78976903
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
4-chloro-1-[(3-fluorophenyl)methoxy]-2-nitrobenzene
CID 52891645
3-[(5-chloro-3-pyridinyl)oxymethyl]benzenecarboximidamide
CID 64602541
3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
CID 73353685
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide
CID 143028132
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107712654

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide?
The IUPAC name of 3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide (CID 62305355) is 3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide?
The InChIKey is AKYOHBCWQQOIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-11-4-5-12(18(19)20)13(7-11)21-8-9-2-1-3-10(6-9)14(16)17/h1-7H,8H2,(H3,16,17).
What are the key properties of 3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide?
3-[(5-chloro-2-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 3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 62305355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).