(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate

C18H17N3O6 — CID 7837317

IUPAC(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C18H17N3O6/c22-18(27-12-13-3-5-14(6-4-13)20(23)24)16-11-15(21(25)26)7-8-17(16)19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2
InChIKeyDNKBRQCITSZBQS-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.46
Rot. Bonds6

About (4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate

(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 7837317) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID7837317
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C18H17N3O6/c22-18(27-12-13-3-5-14(6-4-13)20(23)24)16-11-15(21(25)26)7-8-17(16)19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2
InChIKeyDNKBRQCITSZBQS-UHFFFAOYSA-N
XLogP3.46
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405608
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46528687
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 55544923
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of (4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 7837317) is (4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of (4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is DNKBRQCITSZBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c22-18(27-12-13-3-5-14(6-4-13)20(23)24)16-11-15(21(25)26)7-8-17(16)19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2.
What are the key properties of (4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 371.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7837317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).