2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid

C15H16N2O5 — CID 126384634

IUPAC2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H16N2O5/c18-14(16-13-6-8-1-2-9(13)5-8)12-7-10(17(21)22)3-4-11(12)15(19)20/h3-4,7-9,13H,1-2,5-6H2,(H,16,18)(H,19,20)/t8-,9-,13+/m0/s1
InChIKeyGLNVQHPUANELSA-MWODSPESSA-N
MW304.30 g/mol
LogP2.21
Rot. Bonds4

About 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid

2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid (PubChem CID 126384634) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid
PubChem CID126384634
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H16N2O5/c18-14(16-13-6-8-1-2-9(13)5-8)12-7-10(17(21)22)3-4-11(12)15(19)20/h3-4,7-9,13H,1-2,5-6H2,(H,16,18)(H,19,20)/t8-,9-,13+/m0/s1
InChIKeyGLNVQHPUANELSA-MWODSPESSA-N
XLogP2.21
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
CID 11892754
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
2-(cyclopentylcarbamoyl)-4-nitrobenzoic acid
CID 110839554
3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide
CID 115549152
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
CID 6952825
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-amino-N-(2-methylcyclopropyl)-5-nitrobenzamide
CID 62410185
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
2-chloro-N-(2-cyclopropyloxolan-3-yl)-5-nitrobenzamide
CID 103864661

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid (CID 126384634) is 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid?
The InChIKey is GLNVQHPUANELSA-MWODSPESSA-N. The full InChI is InChI=1S/C15H16N2O5/c18-14(16-13-6-8-1-2-9(13)5-8)12-7-10(17(21)22)3-4-11(12)15(19)20/h3-4,7-9,13H,1-2,5-6H2,(H,16,18)(H,19,20)/t8-,9-,13+/m0/s1.
What are the key properties of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid?
2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid has a molecular weight of 304.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid is sourced from PubChem (CID 126384634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).