2-(3,6-dinitrocarbazol-9-yl)propanoic acid

C15H11N3O6 — CID 54237838

IUPAC2-(3,6-dinitrocarbazol-9-yl)propanoic acid
SMILESCC(C(=O)O)n1c2ccc([N+](=O)[O-])cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H11N3O6/c1-8(15(19)20)16-13-4-2-9(17(21)22)6-11(13)12-7-10(18(23)24)3-5-14(12)16/h2-8H,1H3,(H,19,20)
InChIKeyQNVKCBZXFSPNFB-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.26
Rot. Bonds4

About 2-(3,6-dinitrocarbazol-9-yl)propanoic acid

2-(3,6-dinitrocarbazol-9-yl)propanoic acid (PubChem CID 54237838) has the molecular formula C15H11N3O6 and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-(3,6-dinitrocarbazol-9-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,6-dinitrocarbazol-9-yl)propanoic acid
PubChem CID54237838
Molecular FormulaC15H11N3O6
Molecular Weight329.27 g/mol
Exact Mass329.06
IUPAC Name2-(3,6-dinitrocarbazol-9-yl)propanoic acid
SMILESCC(C(=O)O)n1c2ccc([N+](=O)[O-])cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H11N3O6/c1-8(15(19)20)16-13-4-2-9(17(21)22)6-11(13)12-7-10(18(23)24)3-5-14(12)16/h2-8H,1H3,(H,19,20)
InChIKeyQNVKCBZXFSPNFB-UHFFFAOYSA-N
XLogP3.26
TPSA128.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
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

2-(5-nitroindol-1-yl)propanoic acid
CID 60756249
2-(6-nitroindol-1-yl)propanoic acid
CID 60765771
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
9-methoxy-3,6-dinitrocarbazole
CID 155908521
5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid
CID 12628432
3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole
CID 139057652
1-(3-chloro-5-nitroindazol-1-yl)ethanone
CID 2777625
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
3-iodo-5-nitroindazole-1-carboxylic acid
CID 68674037
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
9-benzyl-3,6-dinitrocarbazole
CID 5059102
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dinitrocarbazol-9-yl)propanoic acid?
The IUPAC name of 2-(3,6-dinitrocarbazol-9-yl)propanoic acid (CID 54237838) is 2-(3,6-dinitrocarbazol-9-yl)propanoic acid.
What is the SMILES notation for 2-(3,6-dinitrocarbazol-9-yl)propanoic acid?
The canonical SMILES for 2-(3,6-dinitrocarbazol-9-yl)propanoic acid is CC(C(=O)O)n1c2ccc([N+](=O)[O-])cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(3,6-dinitrocarbazol-9-yl)propanoic acid?
The InChIKey is QNVKCBZXFSPNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6/c1-8(15(19)20)16-13-4-2-9(17(21)22)6-11(13)12-7-10(18(23)24)3-5-14(12)16/h2-8H,1H3,(H,19,20).
What are the key properties of 2-(3,6-dinitrocarbazol-9-yl)propanoic acid?
2-(3,6-dinitrocarbazol-9-yl)propanoic acid has a molecular weight of 329.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dinitrocarbazol-9-yl)propanoic acid is sourced from PubChem (CID 54237838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).