N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide

C9H6N4O4 — CID 3312705

IUPACN,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H6N4O4/c10-3-5-12(6-4-11)9(14)7-1-2-8(17-7)13(15)16/h1-2H,5-6H2
InChIKeyQRSZSGXTOGTXEN-UHFFFAOYSA-N
MW234.17 g/mol
LogP0.68
Rot. Bonds4

About N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide

N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide (PubChem CID 3312705) has the molecular formula C9H6N4O4 and a molecular weight of 234.17 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide
PubChem CID3312705
Molecular FormulaC9H6N4O4
Molecular Weight234.17 g/mol
Exact Mass234.04
IUPAC NameN,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H6N4O4/c10-3-5-12(6-4-11)9(14)7-1-2-8(17-7)13(15)16/h1-2H,5-6H2
InChIKeyQRSZSGXTOGTXEN-UHFFFAOYSA-N
XLogP0.68
TPSA124.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide
CID 113330101
N-ethyl-N-(3-hydroxypropyl)-5-nitrofuran-2-carboxamide
CID 113339443
3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 61006997
N-(4-cyanophenyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 62983455
bis(5-nitrofuran-2-carboxylate);oxygen(2-);vanadium(4+)
CID 71731103
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
CID 115902264
cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid
CID 87336203
N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
CID 113468312
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
2-bromo-1-(5-nitrofuran-2-yl)ethanone
CID 11241786
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide (CID 3312705) is N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide is N#CCN(CC#N)C(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide?
The InChIKey is QRSZSGXTOGTXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4/c10-3-5-12(6-4-11)9(14)7-1-2-8(17-7)13(15)16/h1-2H,5-6H2.
What are the key properties of N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide?
N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide has a molecular weight of 234.17 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3312705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).