1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine

C18H18N6O8 — CID 155539944

IUPAC1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
SMILESO=[N+]([O-])c1ccc(NC2CCCC(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O8/c25-21(26)13-4-6-15(17(9-13)23(29)30)19-11-2-1-3-12(8-11)20-16-7-5-14(22(27)28)10-18(16)24(31)32/h4-7,9-12,19-20H,1-3,8H2
InChIKeyXVXNHWFEOPSZPM-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.15
Rot. Bonds8

About 1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine

1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine (PubChem CID 155539944) has the molecular formula C18H18N6O8 and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
PubChem CID155539944
Molecular FormulaC18H18N6O8
Molecular Weight446.38 g/mol
Exact Mass446.12
IUPAC Name1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
SMILESO=[N+]([O-])c1ccc(NC2CCCC(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O8/c25-21(26)13-4-6-15(17(9-13)23(29)30)19-11-2-1-3-12(8-11)20-16-7-5-14(22(27)28)10-18(16)24(31)32/h4-7,9-12,19-20H,1-3,8H2
InChIKeyXVXNHWFEOPSZPM-UHFFFAOYSA-N
XLogP4.15
TPSA196.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-(3-cyclopropylcyclohexyl)-2-methyl-4-nitroaniline
CID 64594683
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
2-(cyclopentylamino)-N-(2,4-dinitrophenyl)acetamide
CID 17066729
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine (CID 155539944) is 1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine is O=[N+]([O-])c1ccc(NC2CCCC(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine?
The InChIKey is XVXNHWFEOPSZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O8/c25-21(26)13-4-6-15(17(9-13)23(29)30)19-11-2-1-3-12(8-11)20-16-7-5-14(22(27)28)10-18(16)24(31)32/h4-7,9-12,19-20H,1-3,8H2.
What are the key properties of 1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine?
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine has a molecular weight of 446.38 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 155539944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).