2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine

C9H10ClN5O3 — CID 168591168

IUPAC2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cc([N+](=O)[O-])cc(CCl)c1O
InChIInChI=1S/C9H10ClN5O3/c10-3-5-1-7(15(17)18)2-6(8(5)16)4-13-14-9(11)12/h1-2,4,16H,3H2,(H4,11,12,14)
InChIKeyYNZUTXDYOXXCER-UHFFFAOYSA-N
MW271.66 g/mol
LogP0.65
Rot. Bonds4

About 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine

2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine (PubChem CID 168591168) has the molecular formula C9H10ClN5O3 and a molecular weight of 271.66 g/mol. Its IUPAC name is 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine
PubChem CID168591168
Molecular FormulaC9H10ClN5O3
Molecular Weight271.66 g/mol
Exact Mass271.05
IUPAC Name2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cc([N+](=O)[O-])cc(CCl)c1O
InChIInChI=1S/C9H10ClN5O3/c10-3-5-1-7(15(17)18)2-6(8(5)16)4-13-14-9(11)12/h1-2,4,16H,3H2,(H4,11,12,14)
InChIKeyYNZUTXDYOXXCER-UHFFFAOYSA-N
XLogP0.65
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-5-nitrophenyl)methylideneamino]guanidine
CID 66841899
2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile
CID 168550494
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine
CID 168590516
acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine
CID 89145272
2-[(3-iodo-5-nitrophenyl)methylideneamino]guanidine
CID 168592777
2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde
CID 4539189
2-[[2-(3-nitrophenyl)phenyl]methylideneamino]guanidine
CID 168591416
2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride
CID 170874615
2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-nitroguanidine
CID 136693031
2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168592991
2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine
CID 168592594

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine (CID 168591168) is 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine is NC(N)=NN=Cc1cc([N+](=O)[O-])cc(CCl)c1O.
What is the InChIKey of 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine?
The InChIKey is YNZUTXDYOXXCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O3/c10-3-5-1-7(15(17)18)2-6(8(5)16)4-13-14-9(11)12/h1-2,4,16H,3H2,(H4,11,12,14).
What are the key properties of 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine?
2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine has a molecular weight of 271.66 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine is sourced from PubChem (CID 168591168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).