5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride

C12H17ClN2O4 — CID 171200370

IUPAC5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
SMILESCl.N[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C12H16N2O4.ClH/c13-11(7-3-1-2-4-7)8-5-9(14(17)18)12(16)10(15)6-8;/h5-7,11,15-16H,1-4,13H2;1H/t11-;/m1./s1
InChIKeyPGXITPUJFZLLON-RFVHGSKJSA-N
MW288.73 g/mol
LogP2.62
Rot. Bonds3

About 5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride

5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride (PubChem CID 171200370) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
PubChem CID171200370
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
SMILESCl.N[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C12H16N2O4.ClH/c13-11(7-3-1-2-4-7)8-5-9(14(17)18)12(16)10(15)6-8;/h5-7,11,15-16H,1-4,13H2;1H/t11-;/m1./s1
InChIKeyPGXITPUJFZLLON-RFVHGSKJSA-N
XLogP2.62
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171246405
4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208100
4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride
CID 171219479
5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171274218
5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171219875
5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246414
(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine
CID 171225820
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
CID 171255475
4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol
CID 171249099
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
CID 171200390

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The IUPAC name of 5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride (CID 171200370) is 5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride.
What is the SMILES notation for 5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The canonical SMILES for 5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride is Cl.N[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)C1CCCC1.
What is the InChIKey of 5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The InChIKey is PGXITPUJFZLLON-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H16N2O4.ClH/c13-11(7-3-1-2-4-7)8-5-9(14(17)18)12(16)10(15)6-8;/h5-7,11,15-16H,1-4,13H2;1H/t11-;/m1./s1.
What are the key properties of 5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride?
5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171200370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).