[[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate

C12H12N6O4 — CID 6997761

IUPAC[[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate
SMILESC/C(=C/n1nnc([N+](=O)[O-])n1)NOC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H12N6O4/c1-8-3-5-10(6-4-8)11(19)22-15-9(2)7-17-14-12(13-16-17)18(20)21/h3-7,15H,1-2H3/b9-7-
InChIKeyDMVAJLXAVDUYGF-CLFYSBASSA-N
MW304.27 g/mol
LogP1.07
Rot. Bonds5

About [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate

[[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate (PubChem CID 6997761) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate
PubChem CID6997761
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC Name[[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate
SMILESC/C(=C/n1nnc([N+](=O)[O-])n1)NOC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H12N6O4/c1-8-3-5-10(6-4-8)11(19)22-15-9(2)7-17-14-12(13-16-17)18(20)21/h3-7,15H,1-2H3/b9-7-
InChIKeyDMVAJLXAVDUYGF-CLFYSBASSA-N
XLogP1.07
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate?
The IUPAC name of [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate (CID 6997761) is [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate.
What is the SMILES notation for [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate?
The canonical SMILES for [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate is C/C(=C/n1nnc([N+](=O)[O-])n1)NOC(=O)c1ccc(C)cc1.
What is the InChIKey of [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate?
The InChIKey is DMVAJLXAVDUYGF-CLFYSBASSA-N. The full InChI is InChI=1S/C12H12N6O4/c1-8-3-5-10(6-4-8)11(19)22-15-9(2)7-17-14-12(13-16-17)18(20)21/h3-7,15H,1-2H3/b9-7-.
What are the key properties of [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate?
[[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate has a molecular weight of 304.27 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate is sourced from PubChem (CID 6997761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).