3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide

C17H22N2O3 — CID 2802653

IUPAC3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O3/c1-16(2)12-7-8-17(3,10-12)15(16)18-14(20)11-5-4-6-13(9-11)19(21)22/h4-6,9,12,15H,7-8,10H2,1-3H3,(H,18,20)
InChIKeyXEVXXTKGYIQXJK-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.54
Rot. Bonds3

About 3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide

3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide (PubChem CID 2802653) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
PubChem CID2802653
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O3/c1-16(2)12-7-8-17(3,10-12)15(16)18-14(20)11-5-4-6-13(9-11)19(21)22/h4-6,9,12,15H,7-8,10H2,1-3H3,(H,18,20)
InChIKeyXEVXXTKGYIQXJK-UHFFFAOYSA-N
XLogP3.54
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.54
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

N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide
CID 97309175
3-nitro-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9370628
3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327827
2,5-dibromo-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 114372423
3-(dimethylsulfamoyl)-4-(methylamino)-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 16734523
N-[(Z)-1-cyclopropylethylideneamino]-3-nitrobenzamide
CID 5396770
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
CID 115878142
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
1-cyclopropyl-3-[(3-nitrobenzoyl)amino]urea
CID 47131760
4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 58624458
N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide
CID 761570

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The IUPAC name of 3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide (CID 2802653) is 3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide.
What is the SMILES notation for 3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The canonical SMILES for 3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide is CC12CCC(C1)C(C)(C)C2NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The InChIKey is XEVXXTKGYIQXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-16(2)12-7-8-17(3,10-12)15(16)18-14(20)11-5-4-6-13(9-11)19(21)22/h4-6,9,12,15H,7-8,10H2,1-3H3,(H,18,20).
What are the key properties of 3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide has a molecular weight of 302.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide is sourced from PubChem (CID 2802653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).