[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate

C11H10ClN7O4 — CID 5457168

IUPAC[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
SMILESC/C(Cn1nnc([N+](=O)[O-])n1)=N\OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN7O4/c1-7(6-18-15-10(14-17-18)19(21)22)16-23-11(20)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,20)/b16-7+
InChIKeyNFBTUZHKZONFII-FRKPEAEDSA-N
MW339.70 g/mol
LogP1.86
Rot. Bonds5

About [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate

[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate (PubChem CID 5457168) has the molecular formula C11H10ClN7O4 and a molecular weight of 339.70 g/mol. Its IUPAC name is [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
PubChem CID5457168
Molecular FormulaC11H10ClN7O4
Molecular Weight339.70 g/mol
Exact Mass339.05
IUPAC Name[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
SMILESC/C(Cn1nnc([N+](=O)[O-])n1)=N\OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN7O4/c1-7(6-18-15-10(14-17-18)19(21)22)16-23-11(20)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,20)/b16-7+
InChIKeyNFBTUZHKZONFII-FRKPEAEDSA-N
XLogP1.86
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
CID 1240543
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
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]-1H-indole-3-carboxamide
CID 674613
[(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate
CID 23260812
[1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
CID 2805325
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 8850893
N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2H-tetrazol-5-yl)acetamide
CID 4694736
[(Z)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5406979
[(E)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5338215
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate (CID 5457168) is [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate is C/C(Cn1nnc([N+](=O)[O-])n1)=N\OC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate?
The InChIKey is NFBTUZHKZONFII-FRKPEAEDSA-N. The full InChI is InChI=1S/C11H10ClN7O4/c1-7(6-18-15-10(14-17-18)19(21)22)16-23-11(20)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,20)/b16-7+.
What are the key properties of [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate?
[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate has a molecular weight of 339.70 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 5457168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).