1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine

C12H9ClN6O5 — CID 135501433

IUPAC1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine
SMILESN/C(=N\[N+](=O)[O-])N/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H9ClN6O5/c13-9-3-1-7(5-10(9)18(20)21)11-4-2-8(24-11)6-15-16-12(14)17-19(22)23/h1-6H,(H3,14,16,17)/b15-6-
InChIKeyMQTAMCIMQZJDTP-UUASQNMZSA-N
MW352.69 g/mol
LogP1.94
Rot. Bonds5

About 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine

1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine (PubChem CID 135501433) has the molecular formula C12H9ClN6O5 and a molecular weight of 352.69 g/mol. Its IUPAC name is 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine.

Molecular Properties

Compound Name1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine
PubChem CID135501433
Molecular FormulaC12H9ClN6O5
Molecular Weight352.69 g/mol
Exact Mass352.03
IUPAC Name1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine
SMILESN/C(=N\[N+](=O)[O-])N/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H9ClN6O5/c13-9-3-1-7(5-10(9)18(20)21)11-4-2-8(24-11)6-15-16-12(14)17-19(22)23/h1-6H,(H3,14,16,17)/b15-6-
InChIKeyMQTAMCIMQZJDTP-UUASQNMZSA-N
XLogP1.94
TPSA162.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.69
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine?
The IUPAC name of 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine (CID 135501433) is 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine.
What is the SMILES notation for 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine?
The canonical SMILES for 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine is N/C(=N\[N+](=O)[O-])N/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine?
The InChIKey is MQTAMCIMQZJDTP-UUASQNMZSA-N. The full InChI is InChI=1S/C12H9ClN6O5/c13-9-3-1-7(5-10(9)18(20)21)11-4-2-8(24-11)6-15-16-12(14)17-19(22)23/h1-6H,(H3,14,16,17)/b15-6-.
What are the key properties of 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine?
1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine has a molecular weight of 352.69 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-nitroguanidine is sourced from PubChem (CID 135501433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).