1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole

C13H13N3O2 — CID 137187505

IUPAC1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCC1=NC(C)Cc2c1[nH]c1c([N+](=O)[O-])cccc21
InChIInChI=1S/C13H13N3O2/c1-7-6-10-9-4-3-5-11(16(17)18)13(9)15-12(10)8(2)14-7/h3-5,7,15H,6H2,1-2H3
InChIKeySUFHCIKXMFYKGH-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.83
Rot. Bonds1

About 1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole

1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 137187505) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID137187505
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCC1=NC(C)Cc2c1[nH]c1c([N+](=O)[O-])cccc21
InChIInChI=1S/C13H13N3O2/c1-7-6-10-9-4-3-5-11(16(17)18)13(9)15-12(10)8(2)14-7/h3-5,7,15H,6H2,1-2H3
InChIKeySUFHCIKXMFYKGH-UHFFFAOYSA-N
XLogP2.83
TPSA71.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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

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8-nitro-1H-3,1-benzoxazine-2,4-dione
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5-(7-nitro-3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 139220756
4-(4-bromophenyl)-8-nitro-1H-quinolin-2-one
CID 118728040
ethane;3-methyl-7-nitro-2H-indazole
CID 143766965
1,5,9-trinitrotriphenylene
CID 86227277
8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one
CID 142261906
ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate
CID 54120817
(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
CID 22719036
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of 1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 137187505) is 1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for 1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for 1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole is CC1=NC(C)Cc2c1[nH]c1c([N+](=O)[O-])cccc21.
What is the InChIKey of 1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is SUFHCIKXMFYKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-7-6-10-9-4-3-5-11(16(17)18)13(9)15-12(10)8(2)14-7/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole?
1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 243.27 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 137187505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).