4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride

C10H13ClN2O3 — CID 171219479

IUPAC4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1ccc(O)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C10H12N2O3.ClH/c11-10(6-1-2-6)7-3-4-9(13)8(5-7)12(14)15;/h3-6,10,13H,1-2,11H2;1H/t10-;/m0./s1
InChIKeySBLVBCQTVCWKMD-PPHPATTJSA-N
MW244.68 g/mol
LogP2.13
Rot. Bonds3

About 4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride

4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride (PubChem CID 171219479) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride
PubChem CID171219479
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1ccc(O)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C10H12N2O3.ClH/c11-10(6-1-2-6)7-3-4-9(13)8(5-7)12(14)15;/h3-6,10,13H,1-2,11H2;1H/t10-;/m0./s1
InChIKeySBLVBCQTVCWKMD-PPHPATTJSA-N
XLogP2.13
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.13
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

(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
CID 171226525
(R)-(4-bromo-3-nitrophenyl)-cyclopropylmethanamine;hydrochloride
CID 171206245
4-[(R)-amino(cyclopropyl)methyl]benzene-1,2-diol;hydrochloride
CID 171198097
5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
(R)-(4-chloro-3-nitrophenyl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314399
(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine
CID 171225820
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171246405
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride?
The IUPAC name of 4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride (CID 171219479) is 4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride is Cl.N[C@H](c1ccc(O)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of 4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride?
The InChIKey is SBLVBCQTVCWKMD-PPHPATTJSA-N. The full InChI is InChI=1S/C10H12N2O3.ClH/c11-10(6-1-2-6)7-3-4-9(13)8(5-7)12(14)15;/h3-6,10,13H,1-2,11H2;1H/t10-;/m0./s1.
What are the key properties of 4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride?
4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride has a molecular weight of 244.68 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171219479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).