N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine

C14H10Cl4N4O4 — CID 91716539

IUPACN,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10Cl4N4O4/c15-7-3-11(13(21(23)24)5-9(7)17)19-1-2-20-12-4-8(16)10(18)6-14(12)22(25)26/h3-6,19-20H,1-2H2
InChIKeyJPNMXKGDPROGQP-UHFFFAOYSA-N
MW440.07 g/mol
LogP5.64
Rot. Bonds7

About N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine

N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 91716539) has the molecular formula C14H10Cl4N4O4 and a molecular weight of 440.07 g/mol. Its IUPAC name is N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
PubChem CID91716539
Molecular FormulaC14H10Cl4N4O4
Molecular Weight440.07 g/mol
Exact Mass437.95
IUPAC NameN,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10Cl4N4O4/c15-7-3-11(13(21(23)24)5-9(7)17)19-1-2-20-12-4-8(16)10(18)6-14(12)22(25)26/h3-6,19-20H,1-2H2
InChIKeyJPNMXKGDPROGQP-UHFFFAOYSA-N
XLogP5.64
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.07
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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CID 107318103
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4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
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2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
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N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
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(4,5-dichloro-2-nitrophenyl)hydrazine;hydrochloride
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4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 80688696
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043
4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline
CID 59919174
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine (CID 91716539) is N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine is O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is JPNMXKGDPROGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl4N4O4/c15-7-3-11(13(21(23)24)5-9(7)17)19-1-2-20-12-4-8(16)10(18)6-14(12)22(25)26/h3-6,19-20H,1-2H2.
What are the key properties of N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine?
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 440.07 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 91716539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).