(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine

C8H10BrN3O2 — CID 131190762

IUPAC(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10BrN3O2/c9-5-1-2-6(7(11)4-10)8(3-5)12(13)14/h1-3,7H,4,10-11H2/t7-/m1/s1
InChIKeyGXANCFFFJXGXQX-SSDOTTSWSA-N
MW260.09 g/mol
LogP1.32
Rot. Bonds3

About (1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine

(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 131190762) has the molecular formula C8H10BrN3O2 and a molecular weight of 260.09 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
PubChem CID131190762
Molecular FormulaC8H10BrN3O2
Molecular Weight260.09 g/mol
Exact Mass259.00
IUPAC Name(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10BrN3O2/c9-5-1-2-6(7(11)4-10)8(3-5)12(13)14/h1-3,7H,4,10-11H2/t7-/m1/s1
InChIKeyGXANCFFFJXGXQX-SSDOTTSWSA-N
XLogP1.32
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780
1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
CID 131270198
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 171225652
(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 66516496

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine (CID 131190762) is (1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine is NC[C@@H](N)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is GXANCFFFJXGXQX-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H10BrN3O2/c9-5-1-2-6(7(11)4-10)8(3-5)12(13)14/h1-3,7H,4,10-11H2/t7-/m1/s1.
What are the key properties of (1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine?
(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 260.09 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 131190762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).