2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine

C10H12ClN5O5 — CID 10300026

IUPAC2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine
SMILESCOc1cc([N+](=O)[O-])c(/C=N/N=C(/N)NO)c(Cl)c1OC
InChIInChI=1S/C10H12ClN5O5/c1-20-7-3-6(16(18)19)5(8(11)9(7)21-2)4-13-14-10(12)15-17/h3-4,17H,1-2H3,(H3,12,14,15)/b13-4+
InChIKeyBRFPNDJUXCECRE-YIXHJXPBSA-N
MW317.69 g/mol
LogP0.89
Rot. Bonds5

About 2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine

2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine (PubChem CID 10300026) has the molecular formula C10H12ClN5O5 and a molecular weight of 317.69 g/mol. Its IUPAC name is 2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine.

Molecular Properties

Compound Name2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine
PubChem CID10300026
Molecular FormulaC10H12ClN5O5
Molecular Weight317.69 g/mol
Exact Mass317.05
IUPAC Name2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine
SMILESCOc1cc([N+](=O)[O-])c(/C=N/N=C(/N)NO)c(Cl)c1OC
InChIInChI=1S/C10H12ClN5O5/c1-20-7-3-6(16(18)19)5(8(11)9(7)21-2)4-13-14-10(12)15-17/h3-4,17H,1-2H3,(H3,12,14,15)/b13-4+
InChIKeyBRFPNDJUXCECRE-YIXHJXPBSA-N
XLogP0.89
TPSA144.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 50.89
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
2-[(2-chloro-3,4,5-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 142660061
2-[(E)-(6-chloro-2,3-dinitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10277141
(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid
CID 170872246
1-hydroxy-2-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 139982862
2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 173024061
2-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]guanidine
CID 85064349
2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 139982922
1-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine
CID 5494118
2-[(E)-(3-chloro-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982908
2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85326105
[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023905

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine?
The IUPAC name of 2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine (CID 10300026) is 2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine.
What is the SMILES notation for 2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine?
The canonical SMILES for 2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine is COc1cc([N+](=O)[O-])c(/C=N/N=C(/N)NO)c(Cl)c1OC.
What is the InChIKey of 2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine?
The InChIKey is BRFPNDJUXCECRE-YIXHJXPBSA-N. The full InChI is InChI=1S/C10H12ClN5O5/c1-20-7-3-6(16(18)19)5(8(11)9(7)21-2)4-13-14-10(12)15-17/h3-4,17H,1-2H3,(H3,12,14,15)/b13-4+.
What are the key properties of 2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine?
2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine has a molecular weight of 317.69 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine is sourced from PubChem (CID 10300026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).