3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole

C19H20N4O4 — CID 45381225

IUPAC3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
SMILESO=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2CCCN1CCCC1
InChIInChI=1S/C19H20N4O4/c24-22(25)14-4-6-18-16(12-14)17-13-15(23(26)27)5-7-19(17)21(18)11-3-10-20-8-1-2-9-20/h4-7,12-13H,1-3,8-11H2
InChIKeyFLSMJZRHRGQDOQ-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.10
Rot. Bonds6

About 3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole

3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole (PubChem CID 45381225) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole.

Molecular Properties

Compound Name3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
PubChem CID45381225
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
SMILESO=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2CCCN1CCCC1
InChIInChI=1S/C19H20N4O4/c24-22(25)14-4-6-18-16(12-14)17-13-15(23(26)27)5-7-19(17)21(18)11-3-10-20-8-1-2-9-20/h4-7,12-13H,1-3,8-11H2
InChIKeyFLSMJZRHRGQDOQ-UHFFFAOYSA-N
XLogP4.10
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

trimethyl-[3-(3-nitrocarbazol-9-yl)propyl]silane
CID 174964795
1-[6-acetyl-9-[3-(azepan-1-yl)propyl]carbazol-3-yl]ethanone
CID 45381456
3-iodo-6-nitro-9-tetradecylcarbazole
CID 71348476
N,N-dimethyl-3-(3-nitrocarbazol-9-yl)propan-1-amine
CID 15621619
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
CID 7038016
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole
CID 46228363
N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493931

Frequently Asked Questions

What is the IUPAC name of 3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole?
The IUPAC name of 3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole (CID 45381225) is 3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole.
What is the SMILES notation for 3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole?
The canonical SMILES for 3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole is O=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2CCCN1CCCC1.
What is the InChIKey of 3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole?
The InChIKey is FLSMJZRHRGQDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c24-22(25)14-4-6-18-16(12-14)17-13-15(23(26)27)5-7-19(17)21(18)11-3-10-20-8-1-2-9-20/h4-7,12-13H,1-3,8-11H2.
What are the key properties of 3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole?
3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole has a molecular weight of 368.39 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole is sourced from PubChem (CID 45381225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).