N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide

C15H17N3O3 — CID 7104045

IUPACN-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C\[C@H]1C[C@H]2CC[C@H]1C2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O3/c19-15(11-3-5-14(6-4-11)18(20)21)17-16-9-13-8-10-1-2-12(13)7-10/h3-6,9-10,12-13H,1-2,7-8H2,(H,17,19)/b16-9-/t10-,12-,13+/m0/s1
InChIKeyKMOSZMOEOSCFRJ-WSPOMBEVSA-N
MW287.32 g/mol
LogP2.75
Rot. Bonds4

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

N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide (PubChem CID 7104045) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide
PubChem CID7104045
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C\[C@H]1C[C@H]2CC[C@H]1C2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O3/c19-15(11-3-5-14(6-4-11)18(20)21)17-16-9-13-8-10-1-2-12(13)7-10/h3-6,9-10,12-13H,1-2,7-8H2,(H,17,19)/b16-9-/t10-,12-,13+/m0/s1
InChIKeyKMOSZMOEOSCFRJ-WSPOMBEVSA-N
XLogP2.75
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 98330842
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 40549864
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-nitrobenzamide
CID 5454756
N-(cyclohexylmethylideneamino)-4-nitrobenzamide
CID 4625468
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide
CID 98743453
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide
CID 7449031
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline
CID 7302065
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-4-nitrobenzamide
CID 6544583
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide
CID 3472561
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]furan-2-carboxamide
CID 7290216
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-2-bromobenzamide
CID 3098524

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide (CID 7104045) is N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide is O=C(N/N=C\[C@H]1C[C@H]2CC[C@H]1C2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is KMOSZMOEOSCFRJ-WSPOMBEVSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-15(11-3-5-14(6-4-11)18(20)21)17-16-9-13-8-10-1-2-12(13)7-10/h3-6,9-10,12-13H,1-2,7-8H2,(H,17,19)/b16-9-/t10-,12-,13+/m0/s1.
What are the key properties of N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide?
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 287.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 7104045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).