2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol

C16H18N2O3 — CID 83209477

IUPAC2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCc1c(Cn2cc3c(c2)C(O)CCC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-11-12(4-2-6-15(11)18(20)21)8-17-9-13-5-3-7-16(19)14(13)10-17/h2,4,6,9-10,16,19H,3,5,7-8H2,1H3
InChIKeyISHMXJQJTDPKDJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.12
Rot. Bonds3

About 2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol

2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83209477) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83209477
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCc1c(Cn2cc3c(c2)C(O)CCC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-11-12(4-2-6-15(11)18(20)21)8-17-9-13-5-3-7-16(19)14(13)10-17/h2,4,6,9-10,16,19H,3,5,7-8H2,1H3
InChIKeyISHMXJQJTDPKDJ-UHFFFAOYSA-N
XLogP3.12
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83210011
2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83210971
2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 106865859
cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 79098208
1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine
CID 103113413
(3R,6S)-6-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95302032
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208988
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79109700
2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83210010

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol (CID 83209477) is 2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol is Cc1c(Cn2cc3c(c2)C(O)CCC3)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is ISHMXJQJTDPKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-12(4-2-6-15(11)18(20)21)8-17-9-13-5-3-7-16(19)14(13)10-17/h2,4,6,9-10,16,19H,3,5,7-8H2,1H3.
What are the key properties of 2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 286.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83209477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).