cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol

C16H18N2O3 — CID 79098208

IUPACcyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
SMILESCc1c(Cn2ccc(C(O)C3CC3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-11-13(3-2-4-15(11)18(20)21)9-17-8-7-14(10-17)16(19)12-5-6-12/h2-4,7-8,10,12,16,19H,5-6,9H2,1H3
InChIKeyTXOKRKPVBXJING-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.20
Rot. Bonds5

About cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol

cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol (PubChem CID 79098208) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol.

Molecular Properties

Compound Namecyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
PubChem CID79098208
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namecyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
SMILESCc1c(Cn2ccc(C(O)C3CC3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-11-13(3-2-4-15(11)18(20)21)9-17-8-7-14(10-17)16(19)12-5-6-12/h2-4,7-8,10,12,16,19H,5-6,9H2,1H3
InChIKeyTXOKRKPVBXJING-UHFFFAOYSA-N
XLogP3.20
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.20
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

cyclopropyl-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 107350375
[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
CID 114382279
2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79109700
[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
CID 79103370
2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79097591
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 66406715
2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83209477
methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate
CID 103096992
(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-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol
CID 43509086
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol?
The IUPAC name of cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol (CID 79098208) is cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol.
What is the SMILES notation for cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol?
The canonical SMILES for cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol is Cc1c(Cn2ccc(C(O)C3CC3)c2)cccc1[N+](=O)[O-].
What is the InChIKey of cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol?
The InChIKey is TXOKRKPVBXJING-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-13(3-2-4-15(11)18(20)21)9-17-8-7-14(10-17)16(19)12-5-6-12/h2-4,7-8,10,12,16,19H,5-6,9H2,1H3.
What are the key properties of cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol?
cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol has a molecular weight of 286.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol is sourced from PubChem (CID 79098208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).