4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol

C19H17NO3 — CID 132503468

IUPAC4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol
SMILESCc1ccc(O)c([C@@H](C[N+](=O)[O-])c2ccc3ccccc3c2)c1
InChIInChI=1S/C19H17NO3/c1-13-6-9-19(21)17(10-13)18(12-20(22)23)16-8-7-14-4-2-3-5-15(14)11-16/h2-11,18,21H,12H2,1H3/t18-/m0/s1
InChIKeyNJBPDCFUCVDMJJ-SFHVURJKSA-N
MW307.35 g/mol
LogP4.26
Rot. Bonds4

About 4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol

4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol (PubChem CID 132503468) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol
PubChem CID132503468
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol
SMILESCc1ccc(O)c([C@@H](C[N+](=O)[O-])c2ccc3ccccc3c2)c1
InChIInChI=1S/C19H17NO3/c1-13-6-9-19(21)17(10-13)18(12-20(22)23)16-8-7-14-4-2-3-5-15(14)11-16/h2-11,18,21H,12H2,1H3/t18-/m0/s1
InChIKeyNJBPDCFUCVDMJJ-SFHVURJKSA-N
XLogP4.26
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(1-nitropropan-2-yl)naphthalene
CID 67238437
2-[(1S)-2-nitro-1-phenylethyl]phenol
CID 132503470
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
CID 16754102
(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol
CID 101234159
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
CID 102319739
3-naphthalen-2-yl-4-nitrobutanal
CID 74350095
2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
2-[1-(4-methylphenyl)-2-phenylethyl]naphthalene
CID 19077007
benzene;2-methylnaphthalene
CID 159438891
2-[1-(2,4-dimethylphenyl)propyl]anthracene
CID 141153672
5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 135007255

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol?
The IUPAC name of 4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol (CID 132503468) is 4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol.
What is the SMILES notation for 4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol?
The canonical SMILES for 4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol is Cc1ccc(O)c([C@@H](C[N+](=O)[O-])c2ccc3ccccc3c2)c1.
What is the InChIKey of 4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol?
The InChIKey is NJBPDCFUCVDMJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17NO3/c1-13-6-9-19(21)17(10-13)18(12-20(22)23)16-8-7-14-4-2-3-5-15(14)11-16/h2-11,18,21H,12H2,1H3/t18-/m0/s1.
What are the key properties of 4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol?
4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol has a molecular weight of 307.35 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol is sourced from PubChem (CID 132503468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).