N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide

C12H13N7O3 — CID 5341365

IUPACN-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide
SMILESC/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)Cc1ccccc1
InChIInChI=1S/C12H13N7O3/c1-9(8-18-16-12(15-17-18)19(21)22)13-14-11(20)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,20)/b13-9-
InChIKeyAJRVISMZMDWJQB-LCYFTJDESA-N
MW303.28 g/mol
LogP0.32
Rot. Bonds6

About N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide

N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide (PubChem CID 5341365) has the molecular formula C12H13N7O3 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide
PubChem CID5341365
Molecular FormulaC12H13N7O3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC NameN-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide
SMILESC/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)Cc1ccccc1
InChIInChI=1S/C12H13N7O3/c1-9(8-18-16-12(15-17-18)19(21)22)13-14-11(20)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,20)/b13-9-
InChIKeyAJRVISMZMDWJQB-LCYFTJDESA-N
XLogP0.32
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide?
The IUPAC name of N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide (CID 5341365) is N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide.
What is the SMILES notation for N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide?
The canonical SMILES for N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide is C/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)Cc1ccccc1.
What is the InChIKey of N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide?
The InChIKey is AJRVISMZMDWJQB-LCYFTJDESA-N. The full InChI is InChI=1S/C12H13N7O3/c1-9(8-18-16-12(15-17-18)19(21)22)13-14-11(20)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,20)/b13-9-.
What are the key properties of N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide?
N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide has a molecular weight of 303.28 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide is sourced from PubChem (CID 5341365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).