N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide

C14H15ClN2O3 — CID 11892754

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H15ClN2O3/c15-12-7-10(17(19)20)3-4-11(12)14(18)16-13-6-8-1-2-9(13)5-8/h3-4,7-9,13H,1-2,5-6H2,(H,16,18)/t8-,9+,13-/m0/s1
InChIKeyKXDOSJYWKWOEIS-RWEMILLDSA-N
MW294.74 g/mol
LogP3.17
Rot. Bonds3

About N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide (PubChem CID 11892754) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
PubChem CID11892754
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H15ClN2O3/c15-12-7-10(17(19)20)3-4-11(12)14(18)16-13-6-8-1-2-9(13)5-8/h3-4,7-9,13H,1-2,5-6H2,(H,16,18)/t8-,9+,13-/m0/s1
InChIKeyKXDOSJYWKWOEIS-RWEMILLDSA-N
XLogP3.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid
CID 126384634
2-chloro-N-(2-cyclopropyloxolan-3-yl)-4-nitrobenzamide
CID 103864624
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
2-[(2-chloro-4-nitrobenzoyl)amino]ethyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98786605
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
2-chloro-N-(3,5-dimethylcyclohexyl)-4-nitrobenzamide
CID 64723347
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
2-chloro-N-(2-cyclopropyloxolan-3-yl)-5-nitrobenzamide
CID 103864661
2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide
CID 3113374
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide (CID 11892754) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide is O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide?
The InChIKey is KXDOSJYWKWOEIS-RWEMILLDSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c15-12-7-10(17(19)20)3-4-11(12)14(18)16-13-6-8-1-2-9(13)5-8/h3-4,7-9,13H,1-2,5-6H2,(H,16,18)/t8-,9+,13-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide has a molecular weight of 294.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 11892754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).