[3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride

C17H21ClN2O3 — CID 156632320

IUPAC[3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride
SMILESCl.N/C=C1\C2CC3CC(C2)C(c2cccc(O[N+](=O)[O-])c2)C1C3
InChIInChI=1S/C17H20N2O3.ClH/c18-9-16-12-4-10-5-13(7-12)17(15(16)6-10)11-2-1-3-14(8-11)22-19(20)21;/h1-3,8-10,12-13,15,17H,4-7,18H2;1H/b16-9+;
InChIKeyHJLMYIACKSBWRJ-QOVZSLTQSA-N
MW336.82 g/mol
LogP3.67
Rot. Bonds3

About [3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride

[3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride (PubChem CID 156632320) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is [3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride.

Molecular Properties

Compound Name[3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride
PubChem CID156632320
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name[3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride
SMILESCl.N/C=C1\C2CC3CC(C2)C(c2cccc(O[N+](=O)[O-])c2)C1C3
InChIInChI=1S/C17H20N2O3.ClH/c18-9-16-12-4-10-5-13(7-12)17(15(16)6-10)11-2-1-3-14(8-11)22-19(20)21;/h1-3,8-10,12-13,15,17H,4-7,18H2;1H/b16-9+;
InChIKeyHJLMYIACKSBWRJ-QOVZSLTQSA-N
XLogP3.67
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride?
The IUPAC name of [3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride (CID 156632320) is [3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride.
What is the SMILES notation for [3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride?
The canonical SMILES for [3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride is Cl.N/C=C1\C2CC3CC(C2)C(c2cccc(O[N+](=O)[O-])c2)C1C3.
What is the InChIKey of [3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride?
The InChIKey is HJLMYIACKSBWRJ-QOVZSLTQSA-N. The full InChI is InChI=1S/C17H20N2O3.ClH/c18-9-16-12-4-10-5-13(7-12)17(15(16)6-10)11-2-1-3-14(8-11)22-19(20)21;/h1-3,8-10,12-13,15,17H,4-7,18H2;1H/b16-9+;.
What are the key properties of [3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride?
[3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride is sourced from PubChem (CID 156632320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).