N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C18H18N2O4 — CID 2884443

IUPACN-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCC1C(C(=O)N(C=O)c2cccc([N+](=O)[O-])c2)C2C=CC1C21CC1
InChIInChI=1S/C18H18N2O4/c1-11-14-5-6-15(18(14)7-8-18)16(11)17(22)19(10-21)12-3-2-4-13(9-12)20(23)24/h2-6,9-11,14-16H,7-8H2,1H3
InChIKeyIABITEUDZCOMLK-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.93
Rot. Bonds4

About N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 2884443) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound NameN-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID2884443
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCC1C(C(=O)N(C=O)c2cccc([N+](=O)[O-])c2)C2C=CC1C21CC1
InChIInChI=1S/C18H18N2O4/c1-11-14-5-6-15(18(14)7-8-18)16(11)17(22)19(10-21)12-3-2-4-13(9-12)20(23)24/h2-6,9-11,14-16H,7-8H2,1H3
InChIKeyIABITEUDZCOMLK-UHFFFAOYSA-N
XLogP2.93
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 2884443) is N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is CC1C(C(=O)N(C=O)c2cccc([N+](=O)[O-])c2)C2C=CC1C21CC1.
What is the InChIKey of N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is IABITEUDZCOMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-14-5-6-15(18(14)7-8-18)16(11)17(22)19(10-21)12-3-2-4-13(9-12)20(23)24/h2-6,9-11,14-16H,7-8H2,1H3.
What are the key properties of N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 2884443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).