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

C12H9ClN6O5 — CID 6771045

IUPAC2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine
SMILESNC(=N/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)N[N+](=O)[O-]
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 2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine

2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine (PubChem CID 6771045) has the molecular formula C12H9ClN6O5 and a molecular weight of 352.69 g/mol. Its IUPAC name is 2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine.

Molecular Properties

Compound Name2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine
PubChem CID6771045
Molecular FormulaC12H9ClN6O5
Molecular Weight352.69 g/mol
Exact Mass352.03
IUPAC Name2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine
SMILESNC(=N/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)N[N+](=O)[O-]
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 Acceptors7
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 ≤ 107

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'}

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Related Compounds

N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 5497492
4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 3097054
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 3426936
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine
CID 54586724
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126364328
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
1-nitro-2-[(Z)-(4-nitrophenyl)methylideneamino]guanidine
CID 6765521
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143767
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657729

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine?
The IUPAC name of 2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine (CID 6771045) is 2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine.
What is the SMILES notation for 2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine?
The canonical SMILES for 2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine is NC(=N/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)N[N+](=O)[O-].
What is the InChIKey of 2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-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 2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine?
2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine has a molecular weight of 352.69 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine is sourced from PubChem (CID 6771045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).