N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide

C12H11N5O4 — CID 135504273

IUPACN-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide
SMILESN/C(=N\[N+](=O)[O-])Nc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C12H11N5O4/c13-12(16-17(19)20)15-9-5-3-8(4-6-9)14-11(18)10-2-1-7-21-10/h1-7H,(H,14,18)(H3,13,15,16)
InChIKeyFHCCRHNHQHZQTM-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.45
Rot. Bonds4

About N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide

N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide (PubChem CID 135504273) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide
PubChem CID135504273
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC NameN-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide
SMILESN/C(=N\[N+](=O)[O-])Nc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C12H11N5O4/c13-12(16-17(19)20)15-9-5-3-8(4-6-9)14-11(18)10-2-1-7-21-10/h1-7H,(H,14,18)(H3,13,15,16)
InChIKeyFHCCRHNHQHZQTM-UHFFFAOYSA-N
XLogP1.45
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.45
H-Bond Donors ≤ 53
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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
[4-(furan-2-carbonylamino)phenyl]carbamic acid
CID 18543126
N-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110917647
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
N-[4-(4-nitrophenyl)sulfonylphenyl]furan-2-carboxamide
CID 26199992
N-(4-fluorophenyl)furan-2-carboxamide
CID 531893
N-[4-(1-amino-2-methylpropan-2-yl)phenyl]furan-2-carboxamide
CID 43624586
N-[4-(bromomethyl)phenyl]furan-2-carboxamide
CID 114310940
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046763
N-[4-[[(3,5-dinitrobenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42017854
N-[4-[(4-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 823701
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]furan-2-carboxamide
CID 1363218

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide (CID 135504273) is N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide is N/C(=N\[N+](=O)[O-])Nc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is FHCCRHNHQHZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c13-12(16-17(19)20)15-9-5-3-8(4-6-9)14-11(18)10-2-1-7-21-10/h1-7H,(H,14,18)(H3,13,15,16).
What are the key properties of N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide?
N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 289.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 135504273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).