N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide

C12H12N2O4 — CID 113330101

IUPACN-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide
SMILESC#CCN(CC1CC1)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H12N2O4/c1-2-7-13(8-9-3-4-9)12(15)10-5-6-11(18-10)14(16)17/h1,5-6,9H,3-4,7-8H2
InChIKeyQCAUPJKDWSPJLK-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.67
Rot. Bonds5

About N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide

N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide (PubChem CID 113330101) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide
PubChem CID113330101
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC NameN-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide
SMILESC#CCN(CC1CC1)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H12N2O4/c1-2-7-13(8-9-3-4-9)12(15)10-5-6-11(18-10)14(16)17/h1,5-6,9H,3-4,7-8H2
InChIKeyQCAUPJKDWSPJLK-UHFFFAOYSA-N
XLogP1.67
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide (CID 113330101) is N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide is C#CCN(CC1CC1)C(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide?
The InChIKey is QCAUPJKDWSPJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-7-13(8-9-3-4-9)12(15)10-5-6-11(18-10)14(16)17/h1,5-6,9H,3-4,7-8H2.
What are the key properties of N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide?
N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide has a molecular weight of 248.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide is sourced from PubChem (CID 113330101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).