3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide

C13H15N7O5 — CID 6386185

IUPAC3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C(/C)Cn2nnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C13H15N7O5/c1-8(7-19-17-13(16-18-19)20(22)23)14-15-12(21)9-4-10(24-2)6-11(5-9)25-3/h4-6H,7H2,1-3H3,(H,15,21)/b14-8-
InChIKeyGEWZHOYTHAVNOQ-ZSOIEALJSA-N
MW349.31 g/mol
LogP0.40
Rot. Bonds7

About 3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide

3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide (PubChem CID 6386185) has the molecular formula C13H15N7O5 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
PubChem CID6386185
Molecular FormulaC13H15N7O5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Name3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C(/C)Cn2nnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C13H15N7O5/c1-8(7-19-17-13(16-18-19)20(22)23)14-15-12(21)9-4-10(24-2)6-11(5-9)25-3/h4-6H,7H2,1-3H3,(H,15,21)/b14-8-
InChIKeyGEWZHOYTHAVNOQ-ZSOIEALJSA-N
XLogP0.40
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

3,5-dimethoxy-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
CID 6162750
4-hydroxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
CID 6326556
4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
CID 576935
N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide
CID 5091388
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
3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3703060
[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
N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]-3,5-dimethoxybenzamide
CID 9461207
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5392609
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-3,5-dimethoxybenzamide
CID 9461201

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide (CID 6386185) is 3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide is COc1cc(OC)cc(C(=O)N/N=C(/C)Cn2nnc([N+](=O)[O-])n2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide?
The InChIKey is GEWZHOYTHAVNOQ-ZSOIEALJSA-N. The full InChI is InChI=1S/C13H15N7O5/c1-8(7-19-17-13(16-18-19)20(22)23)14-15-12(21)9-4-10(24-2)6-11(5-9)25-3/h4-6H,7H2,1-3H3,(H,15,21)/b14-8-.
What are the key properties of 3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide?
3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide has a molecular weight of 349.31 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 6386185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).