N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide

C16H19N3O3 — CID 40549864

IUPACN-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N/N=C\[C@@H]2C[C@H]3CC[C@@H]2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3/c1-10-2-4-13(8-15(10)19(21)22)16(20)18-17-9-14-7-11-3-5-12(14)6-11/h2,4,8-9,11-12,14H,3,5-7H2,1H3,(H,18,20)/b17-9-/t11-,12+,14-/m0/s1
InChIKeyWQCKQRAGIYUUTD-FXKMCAKJSA-N
MW301.35 g/mol
LogP3.06
Rot. Bonds4

About N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide

N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide (PubChem CID 40549864) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
PubChem CID40549864
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N/N=C\[C@@H]2C[C@H]3CC[C@@H]2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3/c1-10-2-4-13(8-15(10)19(21)22)16(20)18-17-9-14-7-11-3-5-12(14)6-11/h2,4,8-9,11-12,14H,3,5-7H2,1H3,(H,18,20)/b17-9-/t11-,12+,14-/m0/s1
InChIKeyWQCKQRAGIYUUTD-FXKMCAKJSA-N
XLogP3.06
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 ≤ 53.06
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)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide
CID 7104045
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-nitrobenzamide
CID 5454756
4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
CID 5112542
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6273667
N-[(4-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 3317117
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline
CID 7302065
4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide
CID 4992435
N-[(Z)-(2-bromophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 94847876
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 4064288
4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide
CID 840697
N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide
CID 43595120

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide (CID 40549864) is N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)N/N=C\[C@@H]2C[C@H]3CC[C@@H]2C3)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide?
The InChIKey is WQCKQRAGIYUUTD-FXKMCAKJSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10-2-4-13(8-15(10)19(21)22)16(20)18-17-9-14-7-11-3-5-12(14)6-11/h2,4,8-9,11-12,14H,3,5-7H2,1H3,(H,18,20)/b17-9-/t11-,12+,14-/m0/s1.
What are the key properties of N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide?
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide has a molecular weight of 301.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 40549864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).