(1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate

C17H13N5O4 — CID 27789679

IUPAC(1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESO=C1COc2cc(C(=O)OCc3nnnn3-c3ccccc3)ccc2N1
InChIInChI=1S/C17H13N5O4/c23-16-10-25-14-8-11(6-7-13(14)18-16)17(24)26-9-15-19-20-21-22(15)12-4-2-1-3-5-12/h1-8H,9-10H2,(H,18,23)
InChIKeyAUPYPELWMUKLAL-UHFFFAOYSA-N
MW351.32 g/mol
LogP1.35
Rot. Bonds4

About (1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate

(1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 27789679) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID27789679
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name(1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESO=C1COc2cc(C(=O)OCc3nnnn3-c3ccccc3)ccc2N1
InChIInChI=1S/C17H13N5O4/c23-16-10-25-14-8-11(6-7-13(14)18-16)17(24)26-9-15-19-20-21-22(15)12-4-2-1-3-5-12/h1-8H,9-10H2,(H,18,23)
InChIKeyAUPYPELWMUKLAL-UHFFFAOYSA-N
XLogP1.35
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-oxo-N-[(1-phenyltetrazol-5-yl)methyl]-4H-1,4-benzoxazine-7-carboxamide
CID 119072038
(1-propyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 35306474
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
2-chloroprop-2-enyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 71900585
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
(2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 56827768
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374894
(1-phenyltetrazol-5-yl)methyl cyclopentanecarboxylate
CID 60602109
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 30154625
(4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 26702173
(1-phenyltetrazol-5-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 56528458
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 27789679) is (1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate is O=C1COc2cc(C(=O)OCc3nnnn3-c3ccccc3)ccc2N1.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is AUPYPELWMUKLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c23-16-10-25-14-8-11(6-7-13(14)18-16)17(24)26-9-15-19-20-21-22(15)12-4-2-1-3-5-12/h1-8H,9-10H2,(H,18,23).
What are the key properties of (1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
(1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 351.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 27789679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).