2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate

C17H19ClN2O5 — CID 98786605

IUPAC2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(NCCOC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H19ClN2O5/c18-15-9-12(20(23)24)3-4-13(15)16(21)19-5-6-25-17(22)14-8-10-1-2-11(14)7-10/h3-4,9-11,14H,1-2,5-8H2,(H,19,21)/t10-,11-,14+/m0/s1
InChIKeyIWXSIALATLJECA-COPLHBTASA-N
MW366.80 g/mol
LogP2.96
Rot. Bonds6

About 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate

2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98786605) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98786605
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(NCCOC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H19ClN2O5/c18-15-9-12(20(23)24)3-4-13(15)16(21)19-5-6-25-17(22)14-8-10-1-2-11(14)7-10/h3-4,9-11,14H,1-2,5-8H2,(H,19,21)/t10-,11-,14+/m0/s1
InChIKeyIWXSIALATLJECA-COPLHBTASA-N
XLogP2.96
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
CID 11892754
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate
CID 47600442
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
CID 106122720
2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide
CID 90624151
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-nitrobenzamide
CID 47064701

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 98786605) is 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is O=C(NCCOC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IWXSIALATLJECA-COPLHBTASA-N. The full InChI is InChI=1S/C17H19ClN2O5/c18-15-9-12(20(23)24)3-4-13(15)16(21)19-5-6-25-17(22)14-8-10-1-2-11(14)7-10/h3-4,9-11,14H,1-2,5-8H2,(H,19,21)/t10-,11-,14+/m0/s1.
What are the key properties of 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 366.80 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98786605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).