N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide

C19H23N3O5 — CID 98462509

IUPACN-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide
SMILESCC(=O)NC12C[C@H]3C[C@H](C1)CC(c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1)(C3)C2
InChIInChI=1S/C19H23N3O5/c1-11-16(21(24)25)4-15(5-17(11)22(26)27)18-6-13-3-14(7-18)9-19(8-13,10-18)20-12(2)23/h4-5,13-14H,3,6-10H2,1-2H3,(H,20,23)/t13-,14-,18?,19?/m0/s1
InChIKeyBMJXYIXTVLPQLQ-IHWOHKJGSA-N
MW373.41 g/mol
LogP3.54
Rot. Bonds4

About N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide

N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide (PubChem CID 98462509) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide
PubChem CID98462509
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC NameN-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide
SMILESCC(=O)NC12C[C@H]3C[C@H](C1)CC(c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1)(C3)C2
InChIInChI=1S/C19H23N3O5/c1-11-16(21(24)25)4-15(5-17(11)22(26)27)18-6-13-3-14(7-18)9-19(8-13,10-18)20-12(2)23/h4-5,13-14H,3,6-10H2,1-2H3,(H,20,23)/t13-,14-,18?,19?/m0/s1
InChIKeyBMJXYIXTVLPQLQ-IHWOHKJGSA-N
XLogP3.54
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide?
The IUPAC name of N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide (CID 98462509) is N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide?
The canonical SMILES for N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide is CC(=O)NC12C[C@H]3C[C@H](C1)CC(c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1)(C3)C2.
What is the InChIKey of N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide?
The InChIKey is BMJXYIXTVLPQLQ-IHWOHKJGSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-11-16(21(24)25)4-15(5-17(11)22(26)27)18-6-13-3-14(7-18)9-19(8-13,10-18)20-12(2)23/h4-5,13-14H,3,6-10H2,1-2H3,(H,20,23)/t13-,14-,18?,19?/m0/s1.
What are the key properties of N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide?
N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide has a molecular weight of 373.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide is sourced from PubChem (CID 98462509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).