1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine

C17H14Cl2N6O2 — CID 135495390

IUPAC1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine
SMILESNC(=N[N+](=O)[O-])NN=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C17H14Cl2N6O2/c18-13-6-5-11(15(19)7-13)9-24-10-12(14-3-1-2-4-16(14)24)8-21-22-17(20)23-25(26)27/h1-8,10H,9H2,(H3,20,22,23)
InChIKeyLWKKFTGBVLAHNB-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.43
Rot. Bonds5

About 1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine

1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine (PubChem CID 135495390) has the molecular formula C17H14Cl2N6O2 and a molecular weight of 405.25 g/mol. Its IUPAC name is 1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine.

Molecular Properties

Compound Name1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine
PubChem CID135495390
Molecular FormulaC17H14Cl2N6O2
Molecular Weight405.25 g/mol
Exact Mass404.06
IUPAC Name1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine
SMILESNC(=N[N+](=O)[O-])NN=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C17H14Cl2N6O2/c18-13-6-5-11(15(19)7-13)9-24-10-12(14-3-1-2-4-16(14)24)8-21-22-17(20)23-25(26)27/h1-8,10H,9H2,(H3,20,22,23)
InChIKeyLWKKFTGBVLAHNB-UHFFFAOYSA-N
XLogP3.43
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126149478
4-amino-N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1360529
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126365049
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylsulfanylacetamide
CID 5075051
N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 17246263
N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 58523948
[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3801394
(2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide
CID 126210883
ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126003342
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377852
ethyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6880922
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147830

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine?
The IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine (CID 135495390) is 1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine.
What is the SMILES notation for 1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine?
The canonical SMILES for 1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine is NC(=N[N+](=O)[O-])NN=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of 1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine?
The InChIKey is LWKKFTGBVLAHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6O2/c18-13-6-5-11(15(19)7-13)9-24-10-12(14-3-1-2-4-16(14)24)8-21-22-17(20)23-25(26)27/h1-8,10H,9H2,(H3,20,22,23).
What are the key properties of 1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine?
1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine has a molecular weight of 405.25 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine is sourced from PubChem (CID 135495390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).