2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine

C11H15N5O3 — CID 110539913

IUPAC2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
SMILESCCCOc1ccc(/C=N\N=C(N)N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O3/c1-2-5-19-10-4-3-8(6-9(10)16(17)18)7-14-15-11(12)13/h3-4,6-7H,2,5H2,1H3,(H4,12,13,15)/b14-7-
InChIKeyYJOWIKCPWVALCK-AUWJEWJLSA-N
MW265.27 g/mol
LogP0.99
Rot. Bonds6

About 2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine

2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine (PubChem CID 110539913) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
PubChem CID110539913
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
SMILESCCCOc1ccc(/C=N\N=C(N)N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O3/c1-2-5-19-10-4-3-8(6-9(10)16(17)18)7-14-15-11(12)13/h3-4,6-7H,2,5H2,1H3,(H4,12,13,15)/b14-7-
InChIKeyYJOWIKCPWVALCK-AUWJEWJLSA-N
XLogP0.99
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.99
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-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
3-nitro-4-propoxybenzaldehyde
CID 28690176
2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593053
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine
CID 110537469
2-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 112538748
2-[(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 168590622
2-[(3-methoxy-4-pentoxyphenyl)methylideneamino]guanidine
CID 168590620
acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
CID 87175667
2-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593046
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506546
2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine
CID 168590671

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine (CID 110539913) is 2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine is CCCOc1ccc(/C=N\N=C(N)N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine?
The InChIKey is YJOWIKCPWVALCK-AUWJEWJLSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-2-5-19-10-4-3-8(6-9(10)16(17)18)7-14-15-11(12)13/h3-4,6-7H,2,5H2,1H3,(H4,12,13,15)/b14-7-.
What are the key properties of 2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine?
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine has a molecular weight of 265.27 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 110539913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).