2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole

C13H15N3O2 — CID 82232102

IUPAC2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc([N+](=O)[O-])ccc3n2C)C1
InChIInChI=1S/C13H15N3O2/c1-14-6-5-13-11(8-14)10-7-9(16(17)18)3-4-12(10)15(13)2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyQPXBWTCIEDATKQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.07
Rot. Bonds1

About 2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole

2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 82232102) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID82232102
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc([N+](=O)[O-])ccc3n2C)C1
InChIInChI=1S/C13H15N3O2/c1-14-6-5-13-11(8-14)10-7-9(16(17)18)3-4-12(10)15(13)2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyQPXBWTCIEDATKQ-UHFFFAOYSA-N
XLogP2.07
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 674261
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
9-methyl-6-nitrocarbazole-3-carbaldehyde
CID 23559399
4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one
CID 54763291
12,21-dimethyl-12,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),4,6,8,15,17,19-heptaene
CID 122365826
3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
CID 45381225
1-methyl-4-[(1-methylcyclopropyl)amino]-6-nitroquinolin-2-one
CID 156564878
9-methoxy-3,6-dinitrocarbazole
CID 155908521
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
CID 7038016
4-(ethylamino)-1-methyl-6-nitroquinolin-2-one
CID 135385757
4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)benzenesulfonamide
CID 71007712
(NE)-N-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]hydroxylamine
CID 6872352

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 82232102) is 2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc([N+](=O)[O-])ccc3n2C)C1.
What is the InChIKey of 2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is QPXBWTCIEDATKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-14-6-5-13-11(8-14)10-7-9(16(17)18)3-4-12(10)15(13)2/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 245.28 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 82232102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).