1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride

C17H18ClN7O6 — CID 21446273

IUPAC1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1/C=N/N=C(/N)N/N=C/c1ccc([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C17H17N7O6.ClH/c1-29-15-7-13(23(25)26)5-3-11(15)9-19-21-17(18)22-20-10-12-4-6-14(24(27)28)8-16(12)30-2;/h3-10H,1-2H3,(H3,18,21,22);1H/b19-9+,20-10+;
InChIKeyKQFMZVWGMQFZRG-HCURTGQUSA-N
MW451.83 g/mol
LogP2.21
Rot. Bonds8

About 1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride

1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 21446273) has the molecular formula C17H18ClN7O6 and a molecular weight of 451.83 g/mol. Its IUPAC name is 1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride
PubChem CID21446273
Molecular FormulaC17H18ClN7O6
Molecular Weight451.83 g/mol
Exact Mass451.10
IUPAC Name1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1/C=N/N=C(/N)N/N=C/c1ccc([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C17H17N7O6.ClH/c1-29-15-7-13(23(25)26)5-3-11(15)9-19-21-17(18)22-20-10-12-4-6-14(24(27)28)8-16(12)30-2;/h3-10H,1-2H3,(H3,18,21,22);1H/b19-9+,20-10+;
InChIKeyKQFMZVWGMQFZRG-HCURTGQUSA-N
XLogP2.21
TPSA179.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-2-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 139982862
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine
CID 135444547
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
2-methoxy-4-nitrobenzaldehyde
CID 2759599
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
CID 3783954
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
1,2-bis[(2-amino-4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 131746622

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride (CID 21446273) is 1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride is COc1cc([N+](=O)[O-])ccc1/C=N/N=C(/N)N/N=C/c1ccc([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of 1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is KQFMZVWGMQFZRG-HCURTGQUSA-N. The full InChI is InChI=1S/C17H17N7O6.ClH/c1-29-15-7-13(23(25)26)5-3-11(15)9-19-21-17(18)22-20-10-12-4-6-14(24(27)28)8-16(12)30-2;/h3-10H,1-2H3,(H3,18,21,22);1H/b19-9+,20-10+;.
What are the key properties of 1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride?
1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 451.83 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 21446273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).