4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide

C12H13N7O3 — CID 576935

IUPAC4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
SMILESCC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13N7O3/c1-8-3-5-10(6-4-8)11(20)14-13-9(2)7-18-16-12(15-17-18)19(21)22/h3-6H,7H2,1-2H3,(H,14,20)
InChIKeyJVZFFWGDNCFCIS-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.70
Rot. Bonds5

About 4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide

4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide (PubChem CID 576935) has the molecular formula C12H13N7O3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
PubChem CID576935
Molecular FormulaC12H13N7O3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
SMILESCC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13N7O3/c1-8-3-5-10(6-4-8)11(20)14-13-9(2)7-18-16-12(15-17-18)19(21)22/h3-6H,7H2,1-2H3,(H,14,20)
InChIKeyJVZFFWGDNCFCIS-UHFFFAOYSA-N
XLogP0.70
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.70
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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Related Compounds

4-hydroxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
CID 6326556
3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
CID 6386185
3,5-dimethoxy-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
CID 6162750
N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide
CID 5091388
N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide
CID 5341365
N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-1H-indole-3-carboxamide
CID 674613
N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2H-tetrazol-5-yl)acetamide
CID 4694736
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5392609
[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
CID 1240543
[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
CID 5457168
4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
[[(Z)-1-(5-nitrotetrazol-2-yl)prop-1-en-2-yl]amino] 4-methylbenzoate
CID 6997761

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide (CID 576935) is 4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide is CC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide?
The InChIKey is JVZFFWGDNCFCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O3/c1-8-3-5-10(6-4-8)11(20)14-13-9(2)7-18-16-12(15-17-18)19(21)22/h3-6H,7H2,1-2H3,(H,14,20).
What are the key properties of 4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide?
4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide has a molecular weight of 303.28 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 576935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).