(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C16H20N2O3 — CID 129376999

IUPAC(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H20N2O3/c1-17(10-13-4-2-3-5-15(13)18(20)21)16(19)14-9-11-6-7-12(14)8-11/h2-5,11-12,14H,6-10H2,1H3/t11-,12-,14+/m0/s1
InChIKeyIMGCCBAFZSDNIX-SGMGOOAPSA-N
MW288.35 g/mol
LogP2.99
Rot. Bonds4

About (1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129376999) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID129376999
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H20N2O3/c1-17(10-13-4-2-3-5-15(13)18(20)21)16(19)14-9-11-6-7-12(14)8-11/h2-5,11-12,14H,6-10H2,1H3/t11-,12-,14+/m0/s1
InChIKeyIMGCCBAFZSDNIX-SGMGOOAPSA-N
XLogP2.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119723153
9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985593
N-methyl-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119723179
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)acetamide
CID 976012
N-[(5-amino-2-chlorophenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 61363949
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787403
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
1-amino-N-methyl-N-[(2-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 60946127
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752047
N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
CID 112726699
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 129376999) is (1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is CN(Cc1ccccc1[N+](=O)[O-])C(=O)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IMGCCBAFZSDNIX-SGMGOOAPSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17(10-13-4-2-3-5-15(13)18(20)21)16(19)14-9-11-6-7-12(14)8-11/h2-5,11-12,14H,6-10H2,1H3/t11-,12-,14+/m0/s1.
What are the key properties of (1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129376999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).