5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline

C10H11IN2O2 — CID 171755650

IUPAC5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2c(I)cc([N+](=O)[O-])cc2C1
InChIInChI=1S/C10H11IN2O2/c1-12-3-2-9-7(6-12)4-8(13(14)15)5-10(9)11/h4-5H,2-3,6H2,1H3
InChIKeyBCRCKDNGZZCBHM-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.19
Rot. Bonds1

About 5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline

5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline (PubChem CID 171755650) has the molecular formula C10H11IN2O2 and a molecular weight of 318.11 g/mol. Its IUPAC name is 5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline
PubChem CID171755650
Molecular FormulaC10H11IN2O2
Molecular Weight318.11 g/mol
Exact Mass317.99
IUPAC Name5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2c(I)cc([N+](=O)[O-])cc2C1
InChIInChI=1S/C10H11IN2O2/c1-12-3-2-9-7(6-12)4-8(13(14)15)5-10(9)11/h4-5H,2-3,6H2,1H3
InChIKeyBCRCKDNGZZCBHM-UHFFFAOYSA-N
XLogP2.19
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
[3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone
CID 168983983
1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)
CID 139194345
7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 18687351
15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 11727129
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 18687398
5-fluoro-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 141134359
7-fluoro-2-methyl-6-nitro-3,4-dihydro-1H-isoquinoline
CID 118550072
4-[3-(4-methylpiperazin-1-yl)-5-nitrophenyl]morpholine
CID 69324522
1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
CID 102068424
2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
CID 121375479

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline (CID 171755650) is 5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline is CN1CCc2c(I)cc([N+](=O)[O-])cc2C1.
What is the InChIKey of 5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline?
The InChIKey is BCRCKDNGZZCBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O2/c1-12-3-2-9-7(6-12)4-8(13(14)15)5-10(9)11/h4-5H,2-3,6H2,1H3.
What are the key properties of 5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline?
5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline has a molecular weight of 318.11 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 171755650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).