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

C15H17N5O4 — CID 7700514

IUPAC(1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCCCn1nnnc1COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O4/c1-2-3-10-19-14(16-17-18-19)11-24-15(21)9-8-12-6-4-5-7-13(12)20(22)23/h4-9H,2-3,10-11H2,1H3/b9-8+
InChIKeyHYXKQDZJYSVFCB-CMDGGOBGSA-N
MW331.33 g/mol
LogP2.14
Rot. Bonds8

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

(1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 7700514) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID7700514
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name(1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCCCn1nnnc1COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O4/c1-2-3-10-19-14(16-17-18-19)11-24-15(21)9-8-12-6-4-5-7-13(12)20(22)23/h4-9H,2-3,10-11H2,1H3/b9-8+
InChIKeyHYXKQDZJYSVFCB-CMDGGOBGSA-N
XLogP2.14
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.14
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-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9010252
(1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate
CID 7715995
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605194
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794930
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6186016
(1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8632079
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846

Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate (CID 7700514) is (1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is CCCCn1nnnc1COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is HYXKQDZJYSVFCB-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-2-3-10-19-14(16-17-18-19)11-24-15(21)9-8-12-6-4-5-7-13(12)20(22)23/h4-9H,2-3,10-11H2,1H3/b9-8+.
What are the key properties of (1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
(1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 331.33 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7700514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).