[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate

C17H24N2O7 — CID 159229319

IUPAC[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate
SMILESNCCCCC(CC(=O)Oc1ccc(CCCO[N+](=O)[O-])cc1)OC=O
InChIInChI=1S/C17H24N2O7/c18-10-2-1-5-16(24-13-20)12-17(21)26-15-8-6-14(7-9-15)4-3-11-25-19(22)23/h6-9,13,16H,1-5,10-12,18H2
InChIKeyJNDFFCPGTIRZNS-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.79
Rot. Bonds14

About [4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate

[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate (PubChem CID 159229319) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is [4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate.

Molecular Properties

Compound Name[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate
PubChem CID159229319
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate
SMILESNCCCCC(CC(=O)Oc1ccc(CCCO[N+](=O)[O-])cc1)OC=O
InChIInChI=1S/C17H24N2O7/c18-10-2-1-5-16(24-13-20)12-17(21)26-15-8-6-14(7-9-15)4-3-11-25-19(22)23/h6-9,13,16H,1-5,10-12,18H2
InChIKeyJNDFFCPGTIRZNS-UHFFFAOYSA-N
XLogP1.79
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate
CID 166810790
[4-(2-nitrooxyethyl)phenyl] formate
CID 141261248
3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid
CID 59287668
[10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate
CID 159309782
(4-sulfamoylphenyl) 4-nitrooxybutanoate
CID 69266223
[4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407321
2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
CID 160706746
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
[4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate
CID 89081169
1,8-diaminooctan-2-yl formate
CID 174479369
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate
CID 143731183

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate?
The IUPAC name of [4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate (CID 159229319) is [4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate.
What is the SMILES notation for [4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate?
The canonical SMILES for [4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate is NCCCCC(CC(=O)Oc1ccc(CCCO[N+](=O)[O-])cc1)OC=O.
What is the InChIKey of [4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate?
The InChIKey is JNDFFCPGTIRZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7/c18-10-2-1-5-16(24-13-20)12-17(21)26-15-8-6-14(7-9-15)4-3-11-25-19(22)23/h6-9,13,16H,1-5,10-12,18H2.
What are the key properties of [4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate?
[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate has a molecular weight of 368.39 g/mol, XLogP of 1.79, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate is sourced from PubChem (CID 159229319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).