1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide

C15H12Cl4N8O4 — CID 43834847

IUPAC1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide
SMILESN/C(C/C(N)=N/Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])=N\Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12Cl4N8O4/c16-6-1-10(12(26(28)29)3-8(6)18)22-24-14(20)5-15(21)25-23-11-2-7(17)9(19)4-13(11)27(30)31/h1-4,22-23H,5H2,(H2,20,24)(H2,21,25)
InChIKeyOONRCQGEWXCFEU-UHFFFAOYSA-N
MW510.13 g/mol
LogP4.58
Rot. Bonds8

About 1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide

1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide (PubChem CID 43834847) has the molecular formula C15H12Cl4N8O4 and a molecular weight of 510.13 g/mol. Its IUPAC name is 1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide.

Molecular Properties

Compound Name1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide
PubChem CID43834847
Molecular FormulaC15H12Cl4N8O4
Molecular Weight510.13 g/mol
Exact Mass507.97
IUPAC Name1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide
SMILESN/C(C/C(N)=N/Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])=N\Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12Cl4N8O4/c16-6-1-10(12(26(28)29)3-8(6)18)22-24-14(20)5-15(21)25-23-11-2-7(17)9(19)4-13(11)27(30)31/h1-4,22-23H,5H2,(H2,20,24)(H2,21,25)
InChIKeyOONRCQGEWXCFEU-UHFFFAOYSA-N
XLogP4.58
TPSA187.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.13
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
(4,5-dichloro-2-nitrophenyl)hydrazine;hydrochloride
CID 141488652
ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate
CID 13332178
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
2-[(5-chloro-4-methyl-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337608
ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
4,5-dichloro-2-nitro-N-phenylaniline
CID 12930158
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
4,5-dichloro-2-nitrobenzamide
CID 69073651
trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
CID 67635057
ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 4174969
ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate
CID 5333581

Frequently Asked Questions

What is the IUPAC name of 1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide?
The IUPAC name of 1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide (CID 43834847) is 1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide.
What is the SMILES notation for 1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide?
The canonical SMILES for 1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide is N/C(C/C(N)=N/Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])=N\Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide?
The InChIKey is OONRCQGEWXCFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl4N8O4/c16-6-1-10(12(26(28)29)3-8(6)18)22-24-14(20)5-15(21)25-23-11-2-7(17)9(19)4-13(11)27(30)31/h1-4,22-23H,5H2,(H2,20,24)(H2,21,25).
What are the key properties of 1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide?
1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide has a molecular weight of 510.13 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide is sourced from PubChem (CID 43834847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).