3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

C18H23N3O3 — CID 23327864

IUPAC3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCc1cc(C(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O3/c1-11-9-12(5-6-14(11)21(23)24)16(22)20-19-15-10-13-7-8-18(15,4)17(13,2)3/h5-6,9,13H,7-8,10H2,1-4H3,(H,20,22)/b19-15-/t13-,18-/m1/s1
InChIKeyIWQMPJCPFNUPNG-DDHQNJRCSA-N
MW329.40 g/mol
LogP3.84
Rot. Bonds3

About 3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 23327864) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID23327864
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCc1cc(C(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O3/c1-11-9-12(5-6-14(11)21(23)24)16(22)20-19-15-10-13-7-8-18(15,4)17(13,2)3/h5-6,9,13H,7-8,10H2,1-4H3,(H,20,22)/b19-15-/t13-,18-/m1/s1
InChIKeyIWQMPJCPFNUPNG-DDHQNJRCSA-N
XLogP3.84
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.84
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

4-bromo-3-nitro-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9371394
3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327827
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327983
4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327886
1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide
CID 23310500
2-fluoro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328031
4-(propan-2-yloxymethyl)-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328126
tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate
CID 9371997
2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646
N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide
CID 40544225
N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide
CID 40544223

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 23327864) is 3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is Cc1cc(C(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is IWQMPJCPFNUPNG-DDHQNJRCSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11-9-12(5-6-14(11)21(23)24)16(22)20-19-15-10-13-7-8-18(15,4)17(13,2)3/h5-6,9,13H,7-8,10H2,1-4H3,(H,20,22)/b19-15-/t13-,18-/m1/s1.
What are the key properties of 3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 329.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 23327864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).