N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine

C12H8ClN7O3 — CID 3116482

IUPACN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=NNc3nn[nH]n3)o2)c1
InChIInChI=1S/C12H8ClN7O3/c13-10-3-1-7(20(21)22)5-9(10)11-4-2-8(23-11)6-14-15-12-16-18-19-17-12/h1-6H,(H2,15,16,17,18,19)
InChIKeyOVTBBVWNLICDRF-UHFFFAOYSA-N
MW333.70 g/mol
LogP2.47
Rot. Bonds5

About N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine

N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine (PubChem CID 3116482) has the molecular formula C12H8ClN7O3 and a molecular weight of 333.70 g/mol. Its IUPAC name is N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine
PubChem CID3116482
Molecular FormulaC12H8ClN7O3
Molecular Weight333.70 g/mol
Exact Mass333.04
IUPAC NameN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=NNc3nn[nH]n3)o2)c1
InChIInChI=1S/C12H8ClN7O3/c13-10-3-1-7(20(21)22)5-9(10)11-4-2-8(23-11)6-14-15-12-16-18-19-17-12/h1-6H,(H2,15,16,17,18,19)
InChIKeyOVTBBVWNLICDRF-UHFFFAOYSA-N
XLogP2.47
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

[5-(4-Chloro-3-nitro-phenyl)-furan-2-ylmethylene]-[1,2,4]triazol-4-yl-amine
CID 6858439
N-{(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858632
ERK Inhibitor III
CID 5339183
N~1~-{[5-(2-methyl-5-nitrophenyl)-2-furyl]methylene}-1H-tetrazole-1,5-diamine
CID 5408689
(2E)-2-{[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene}-N-methylhydrazinecarbothioamide
CID 9564817
2-nitro-1-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine
CID 135501438
5-amino-3-{(Z)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl}-1H-pyrazole-4-carbonitrile
CID 40507574
1-nitro-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine
CID 5721470
CID 2844282
CID 2844282
{(1E)-2-[5-(3-nitrophenyl)(2-furyl)]-1-azavinyl}(4-amino(1,2,4-triazol-3-yl))a mine, chloride
CID 18529853
2-{[5-(4-chloro-3-nitrophenyl)-2-furyl]methylene}-N'-nitrohydrazinecarboximidamide
CID 135501433
1-nitro-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine
CID 9604880

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine?
The IUPAC name of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine (CID 3116482) is N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine?
The canonical SMILES for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine is O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=NNc3nn[nH]n3)o2)c1.
What is the InChIKey of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine?
The InChIKey is OVTBBVWNLICDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN7O3/c13-10-3-1-7(20(21)22)5-9(10)11-4-2-8(23-11)6-14-15-12-16-18-19-17-12/h1-6H,(H2,15,16,17,18,19).
What are the key properties of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine?
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine has a molecular weight of 333.70 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2H-tetrazol-5-amine is sourced from PubChem (CID 3116482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).