acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide

C19H17N3O5 — CID 127027840

IUPACacetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C17H13N3O3.C2H4O2/c18-17(19)12-6-4-11(5-7-12)15-8-9-16(23-15)13-2-1-3-14(10-13)20(21)22;1-2(3)4/h1-10H,(H3,18,19);1H3,(H,3,4)
InChIKeyXREUMTIIVXANEU-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.90
Rot. Bonds4

About acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide

acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide (PubChem CID 127027840) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide
PubChem CID127027840
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Nameacetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C17H13N3O3.C2H4O2/c18-17(19)12-6-4-11(5-7-12)15-8-9-16(23-15)13-2-1-3-14(10-13)20(21)22;1-2(3)4/h1-10H,(H3,18,19);1H3,(H,3,4)
InChIKeyXREUMTIIVXANEU-UHFFFAOYSA-N
XLogP3.90
TPSA143.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-(4-Methyl-3-nitrophenyl)-2-furaldehyde oxime
CID 46499861
4-{[5-(2-nitrophenyl)-2-furyl]methylene}-3-phenyl-5(4H)-isoxazolone
CID 2301119
Ethyl (2Z)-2-[(Z)-benzoyl]-3-[5-(3-nitrophenyl)furan-2-YL]prop-2-enoate
CID 5760102
ERK Inhibitor III
CID 5339183
(4Z)-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1619531
Acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide
CID 127025379
Acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide
CID 127026859
Acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide
CID 127027837
Acetic acid;4-[5-(4-nitrophenyl)furan-2-yl]benzenecarboximidamide
CID 127027841
Acetic acid;4-(5-phenylfuran-2-yl)benzenecarboximidamide
CID 127028432
Pafuramidine Maleate
CID 11691495
4-methoxy-N'-[(4-methyl-3-nitrobenzoyl)oxy]benzenecarboximidamide
CID 5346322

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide (CID 127027840) is acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide?
The InChIKey is XREUMTIIVXANEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3.C2H4O2/c18-17(19)12-6-4-11(5-7-12)15-8-9-16(23-15)13-2-1-3-14(10-13)20(21)22;1-2(3)4/h1-10H,(H3,18,19);1H3,(H,3,4).
What are the key properties of acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide?
acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide has a molecular weight of 367.36 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 127027840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).