aniline;1-bromo-3,5-dinitrobenzene

C12H10BrN3O4 — CID 175293083

IUPACaniline;1-bromo-3,5-dinitrobenzene
SMILESNc1ccccc1.O=[N+]([O-])c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C6H3BrN2O4.C6H7N/c7-4-1-5(8(10)11)3-6(2-4)9(12)13;7-6-4-2-1-3-5-6/h1-3H;1-5H,7H2
InChIKeyHQTLZEUYIHUMSX-UHFFFAOYSA-N
MW340.13 g/mol
LogP3.53
Rot. Bonds2

About aniline;1-bromo-3,5-dinitrobenzene

aniline;1-bromo-3,5-dinitrobenzene (PubChem CID 175293083) has the molecular formula C12H10BrN3O4 and a molecular weight of 340.13 g/mol. Its IUPAC name is aniline;1-bromo-3,5-dinitrobenzene.

Molecular Properties

Compound Nameaniline;1-bromo-3,5-dinitrobenzene
PubChem CID175293083
Molecular FormulaC12H10BrN3O4
Molecular Weight340.13 g/mol
Exact Mass338.99
IUPAC Nameaniline;1-bromo-3,5-dinitrobenzene
SMILESNc1ccccc1.O=[N+]([O-])c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C6H3BrN2O4.C6H7N/c7-4-1-5(8(10)11)3-6(2-4)9(12)13;7-6-4-2-1-3-5-6/h1-3H;1-5H,7H2
InChIKeyHQTLZEUYIHUMSX-UHFFFAOYSA-N
XLogP3.53
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-bromo-5-nitroaniline;hydrochloride
CID 112756585
(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene
CID 163366418
aniline;2-methyl-5-nitroaniline
CID 154966094
(2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone
CID 4710857
1-bromo-3-nitrobenzene;zinc
CID 159421870
aniline;2-methoxy-4-nitroaniline
CID 154966148
2-methylbenzene-1,4-diamine;nitrobenzene
CID 174411742
1,2-bis(3-bromo-5-nitrophenyl)hydrazine
CID 176582999
3,5-dinitrobenzoic acid;4-iodoaniline
CID 139205454
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087

Frequently Asked Questions

What is the IUPAC name of aniline;1-bromo-3,5-dinitrobenzene?
The IUPAC name of aniline;1-bromo-3,5-dinitrobenzene (CID 175293083) is aniline;1-bromo-3,5-dinitrobenzene.
What is the SMILES notation for aniline;1-bromo-3,5-dinitrobenzene?
The canonical SMILES for aniline;1-bromo-3,5-dinitrobenzene is Nc1ccccc1.O=[N+]([O-])c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of aniline;1-bromo-3,5-dinitrobenzene?
The InChIKey is HQTLZEUYIHUMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O4.C6H7N/c7-4-1-5(8(10)11)3-6(2-4)9(12)13;7-6-4-2-1-3-5-6/h1-3H;1-5H,7H2.
What are the key properties of aniline;1-bromo-3,5-dinitrobenzene?
aniline;1-bromo-3,5-dinitrobenzene has a molecular weight of 340.13 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-bromo-3,5-dinitrobenzene is sourced from PubChem (CID 175293083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).