4-[(3-nitrophenoxy)methyl]benzenecarboximidamide

C14H13N3O3 — CID 61032290

IUPAC4-[(3-nitrophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O3/c15-14(16)11-6-4-10(5-7-11)9-20-13-3-1-2-12(8-13)17(18)19/h1-8H,9H2,(H3,15,16)
InChIKeyHHRWMZRAHROGQS-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.46
Rot. Bonds5

About 4-[(3-nitrophenoxy)methyl]benzenecarboximidamide

4-[(3-nitrophenoxy)methyl]benzenecarboximidamide (PubChem CID 61032290) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[(3-nitrophenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-nitrophenoxy)methyl]benzenecarboximidamide
PubChem CID61032290
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-[(3-nitrophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O3/c15-14(16)11-6-4-10(5-7-11)9-20-13-3-1-2-12(8-13)17(18)19/h1-8H,9H2,(H3,15,16)
InChIKeyHHRWMZRAHROGQS-UHFFFAOYSA-N
XLogP2.46
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.46
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

4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552
4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
CID 82253881
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide
CID 86622898
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenoxy)methyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-nitrophenoxy)methyl]benzenecarboximidamide (CID 61032290) is 4-[(3-nitrophenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-nitrophenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-nitrophenoxy)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3-nitrophenoxy)methyl]benzenecarboximidamide?
The InChIKey is HHRWMZRAHROGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-14(16)11-6-4-10(5-7-11)9-20-13-3-1-2-12(8-13)17(18)19/h1-8H,9H2,(H3,15,16).
What are the key properties of 4-[(3-nitrophenoxy)methyl]benzenecarboximidamide?
4-[(3-nitrophenoxy)methyl]benzenecarboximidamide has a molecular weight of 271.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 61032290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).