1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine

C18H12N6O8 — CID 102533464

IUPAC1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1Nc1cccc(Nc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H12N6O8/c25-21(26)13-6-2-7-14(22(27)28)17(13)19-11-4-1-5-12(10-11)20-18-15(23(29)30)8-3-9-16(18)24(31)32/h1-10,19-20H
InChIKeyYNCUHYIENXMMRC-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.81
Rot. Bonds8

About 1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine

1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine (PubChem CID 102533464) has the molecular formula C18H12N6O8 and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
PubChem CID102533464
Molecular FormulaC18H12N6O8
Molecular Weight440.33 g/mol
Exact Mass440.07
IUPAC Name1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1Nc1cccc(Nc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H12N6O8/c25-21(26)13-6-2-7-14(22(27)28)17(13)19-11-4-1-5-12(10-11)20-18-15(23(29)30)8-3-9-16(18)24(31)32/h1-10,19-20H
InChIKeyYNCUHYIENXMMRC-UHFFFAOYSA-N
XLogP4.81
TPSA196.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.81
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

3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
2-(3-ethylanilino)-3-nitrobenzoic acid
CID 115932132
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
3-(3-amino-2,4,6-trinitroanilino)phenol
CID 3808908
2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline
CID 20554521
2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
CID 115932478
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
CID 12807399
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734
N-(3,4-dibromophenyl)-2,4,6-trinitroaniline
CID 21440771
5-fluoro-N-(3-fluorophenyl)-2-nitroaniline
CID 58459318
N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 22706673

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine (CID 102533464) is 1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine is O=[N+]([O-])c1cccc([N+](=O)[O-])c1Nc1cccc(Nc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine?
The InChIKey is YNCUHYIENXMMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O8/c25-21(26)13-6-2-7-14(22(27)28)17(13)19-11-4-1-5-12(10-11)20-18-15(23(29)30)8-3-9-16(18)24(31)32/h1-10,19-20H.
What are the key properties of 1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine?
1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine has a molecular weight of 440.33 g/mol, XLogP of 4.81, 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(2,6-dinitrophenyl)benzene-1,3-diamine is sourced from PubChem (CID 102533464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).