(1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C18H18N2O4 — CID 98250871

IUPAC(1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESC[C@@H]1[C@H](C(=O)N(C=O)c2cccc([N+](=O)[O-])c2)[C@H]2C=C[C@H]1C21CC1
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/t11-,14+,15+,16-/m0/s1
InChIKeyIABITEUDZCOMLK-SRMUXQRQSA-N
MW326.35 g/mol
LogP2.93
Rot. Bonds4

About (1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

(1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 98250871) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID98250871
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESC[C@@H]1[C@H](C(=O)N(C=O)c2cccc([N+](=O)[O-])c2)[C@H]2C=C[C@H]1C21CC1
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/t11-,14+,15+,16-/m0/s1
InChIKeyIABITEUDZCOMLK-SRMUXQRQSA-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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Related Compounds

(1S,2R,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 879126
(1R,2R,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 98250869
(1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 98229288
(1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate
CID 87368815
N-tert-butyl-N-(3-nitrophenyl)formamide
CID 3270613
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CID 124718118
(1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7218988
N-methyl-N-(3-nitrophenyl)oxolane-2-carboxamide
CID 75388553
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
N,N-dichloro-3-nitroaniline
CID 119097534
N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
CID 90125553

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of (1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 98250871) is (1R,2S,3S,4R)-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 (1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for (1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is C[C@@H]1[C@H](C(=O)N(C=O)c2cccc([N+](=O)[O-])c2)[C@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is IABITEUDZCOMLK-SRMUXQRQSA-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/t11-,14+,15+,16-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
(1R,2S,3S,4R)-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 (1R,2S,3S,4R)-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 98250871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).