[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate

C18H21N3O6 — CID 73081355

IUPAC[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
SMILESCOc1ccc2cc(C(C)C(=O)NNC(=O)CCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C18H21N3O6/c1-12(18(23)20-19-17(22)4-3-9-27-21(24)25)13-5-6-15-11-16(26-2)8-7-14(15)10-13/h5-8,10-12H,3-4,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyLZBHZFUQPUJUGK-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.09
Rot. Bonds8

About [4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate

[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate (PubChem CID 73081355) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is [4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
PubChem CID73081355
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
SMILESCOc1ccc2cc(C(C)C(=O)NNC(=O)CCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C18H21N3O6/c1-12(18(23)20-19-17(22)4-3-9-27-21(24)25)13-5-6-15-11-16(26-2)8-7-14(15)10-13/h5-8,10-12H,3-4,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyLZBHZFUQPUJUGK-UHFFFAOYSA-N
XLogP2.09
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
CID 69332080
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
(2S)-N'-[2-(4-chlorophenyl)acetyl]-2-(6-methoxynaphthalen-2-yl)propanehydrazide
CID 46656893
(2S)-N'-[2-(4-fluorophenoxy)acetyl]-2-(6-methoxynaphthalen-2-yl)propanehydrazide
CID 9379131
(2S)-N'-(2-anilinoacetyl)-2-(6-methoxynaphthalen-2-yl)propanehydrazide
CID 47066845
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 87843932
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
(2S)-N-hydroxy-2-(6-methoxynaphthalen-2-yl)propanamide
CID 92850098
(2S)-N-(2-methoxyethyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9207324
1-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9367532
butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
CID 118859513
[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 143021689

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate?
The IUPAC name of [4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate (CID 73081355) is [4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate is COc1ccc2cc(C(C)C(=O)NNC(=O)CCCO[N+](=O)[O-])ccc2c1.
What is the InChIKey of [4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate?
The InChIKey is LZBHZFUQPUJUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-12(18(23)20-19-17(22)4-3-9-27-21(24)25)13-5-6-15-11-16(26-2)8-7-14(15)10-13/h5-8,10-12H,3-4,9H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of [4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate?
[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate has a molecular weight of 375.38 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate is sourced from PubChem (CID 73081355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).