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

C16H19N3O3 — CID 98743453

IUPACN-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide
SMILESC/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H19N3O3/c1-10(15-9-11-2-3-13(15)8-11)17-18-16(20)12-4-6-14(7-5-12)19(21)22/h4-7,11,13,15H,2-3,8-9H2,1H3,(H,18,20)/b17-10-/t11-,13-,15+/m0/s1
InChIKeyWKQINNLAGRDHIH-ZIAMIBBLSA-N
MW301.35 g/mol
LogP3.14
Rot. Bonds4

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

N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide (PubChem CID 98743453) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide
PubChem CID98743453
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide
SMILESC/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H19N3O3/c1-10(15-9-11-2-3-13(15)8-11)17-18-16(20)12-4-6-14(7-5-12)19(21)22/h4-7,11,13,15H,2-3,8-9H2,1H3,(H,18,20)/b17-10-/t11-,13-,15+/m0/s1
InChIKeyWKQINNLAGRDHIH-ZIAMIBBLSA-N
XLogP3.14
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.14
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-[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]-2-(4-nitrophenyl)acetamide
CID 3296088
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-3,4-dimethoxybenzamide
CID 7459310
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide
CID 7104045
N-[(Z)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-3-bromobenzamide
CID 11895622
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-hydroxybenzamide
CID 98659475
N-[(Z)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-3,4,5-trimethoxybenzamide
CID 7256309
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]-2-fluorobenzamide
CID 4149105
N-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2,4-dichlorobenzamide
CID 129439872
N-[(Z)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2,4-dichlorobenzamide
CID 6949140
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide (CID 98743453) is N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide is C/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide?
The InChIKey is WKQINNLAGRDHIH-ZIAMIBBLSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10(15-9-11-2-3-13(15)8-11)17-18-16(20)12-4-6-14(7-5-12)19(21)22/h4-7,11,13,15H,2-3,8-9H2,1H3,(H,18,20)/b17-10-/t11-,13-,15+/m0/s1.
What are the key properties of N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide?
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide has a molecular weight of 301.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 98743453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).