2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride

C9H12ClN5O3 — CID 118705656

IUPAC2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
SMILESCOc1ccc(/C=N/N=C(N)N)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H11N5O3.ClH/c1-17-8-3-2-6(4-7(8)14(15)16)5-12-13-9(10)11;/h2-5H,1H3,(H4,10,11,13);1H/b12-5+;
InChIKeyFJRVIUFTTHSNPZ-NKPNRJPBSA-N
MW273.68 g/mol
LogP0.63
Rot. Bonds4

About 2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride

2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 118705656) has the molecular formula C9H12ClN5O3 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
PubChem CID118705656
Molecular FormulaC9H12ClN5O3
Molecular Weight273.68 g/mol
Exact Mass273.06
IUPAC Name2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
SMILESCOc1ccc(/C=N/N=C(N)N)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H11N5O3.ClH/c1-17-8-3-2-6(4-7(8)14(15)16)5-12-13-9(10)11;/h2-5H,1H3,(H4,10,11,13);1H/b12-5+;
InChIKeyFJRVIUFTTHSNPZ-NKPNRJPBSA-N
XLogP0.63
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593053
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
2-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]guanidine
CID 85064349
2-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593046
acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
CID 87175667
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880613
5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
CID 54601430
2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine
CID 168591757
4-methoxy-3-nitrobenzaldehyde
CID 700608
2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine
CID 110537469

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride (CID 118705656) is 2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride is COc1ccc(/C=N/N=C(N)N)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is FJRVIUFTTHSNPZ-NKPNRJPBSA-N. The full InChI is InChI=1S/C9H11N5O3.ClH/c1-17-8-3-2-6(4-7(8)14(15)16)5-12-13-9(10)11;/h2-5H,1H3,(H4,10,11,13);1H/b12-5+;.
What are the key properties of 2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride?
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 273.68 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 118705656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).