(1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate

C14H15N5O4 — CID 9010252

IUPAC(1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCCn1nnnc1COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N5O4/c1-2-9-18-13(15-16-17-18)10-23-14(20)8-5-11-3-6-12(7-4-11)19(21)22/h3-8H,2,9-10H2,1H3/b8-5+
InChIKeyPWRMSJGGHKYYNW-VMPITWQZSA-N
MW317.31 g/mol
LogP1.75
Rot. Bonds7

About (1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate

(1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 9010252) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID9010252
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name(1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCCn1nnnc1COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N5O4/c1-2-9-18-13(15-16-17-18)10-23-14(20)8-5-11-3-6-12(7-4-11)19(21)22/h3-8H,2,9-10H2,1H3/b8-5+
InChIKeyPWRMSJGGHKYYNW-VMPITWQZSA-N
XLogP1.75
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7700514
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
(1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8632079
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6138972
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate
CID 3933408
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
(1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7608080
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 31201445
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 9010252) is (1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate is CCCn1nnnc1COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is PWRMSJGGHKYYNW-VMPITWQZSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-2-9-18-13(15-16-17-18)10-23-14(20)8-5-11-3-6-12(7-4-11)19(21)22/h3-8H,2,9-10H2,1H3/b8-5+.
What are the key properties of (1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
(1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 317.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 9010252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).