4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride

C8H11BrClN3O3 — CID 171214744

IUPAC4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
SMILESCl.NC[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H10BrN3O3.ClH/c9-4-1-5(6(11)3-10)8(13)7(2-4)12(14)15;/h1-2,6,13H,3,10-11H2;1H/t6-;/m1./s1
InChIKeyPJCQSHFNWQXTRK-FYZOBXCZSA-N
MW312.55 g/mol
LogP1.44
Rot. Bonds3

About 4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride

4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride (PubChem CID 171214744) has the molecular formula C8H11BrClN3O3 and a molecular weight of 312.55 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
PubChem CID171214744
Molecular FormulaC8H11BrClN3O3
Molecular Weight312.55 g/mol
Exact Mass310.97
IUPAC Name4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
SMILESCl.NC[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H10BrN3O3.ClH/c9-4-1-5(6(11)3-10)8(13)7(2-4)12(14)15;/h1-2,6,13H,3,10-11H2;1H/t6-;/m1./s1
InChIKeyPJCQSHFNWQXTRK-FYZOBXCZSA-N
XLogP1.44
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.55
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol
CID 171214764
methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
CID 171244531
(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
CID 131190762
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride
CID 171271168
5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171219875
methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 18518152
4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171253275

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride?
The IUPAC name of 4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride (CID 171214744) is 4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride?
The canonical SMILES for 4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride is Cl.NC[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride?
The InChIKey is PJCQSHFNWQXTRK-FYZOBXCZSA-N. The full InChI is InChI=1S/C8H10BrN3O3.ClH/c9-4-1-5(6(11)3-10)8(13)7(2-4)12(14)15;/h1-2,6,13H,3,10-11H2;1H/t6-;/m1./s1.
What are the key properties of 4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride?
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride has a molecular weight of 312.55 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride is sourced from PubChem (CID 171214744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).