4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline

C18H20N2O2 — CID 175049936

IUPAC4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline
SMILESCC1(C)CC(C)(c2ccc(N)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H20N2O2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)15-9-8-14(20(21)22)10-16(15)17/h4-10H,11,19H2,1-3H3
InChIKeyQNHBHXUIZZOXME-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.16
Rot. Bonds2

About 4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline

4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline (PubChem CID 175049936) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline.

Molecular Properties

Compound Name4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline
PubChem CID175049936
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline
SMILESCC1(C)CC(C)(c2ccc(N)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H20N2O2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)15-9-8-14(20(21)22)10-16(15)17/h4-10H,11,19H2,1-3H3
InChIKeyQNHBHXUIZZOXME-UHFFFAOYSA-N
XLogP4.16
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

methanamine;4-nitroaniline
CID 22708932
1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
CID 6454485
7,7'-dinitro-9,9'-spirobi[fluorene]-2,2'-diamine
CID 102316953
1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
CID 7336078
1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol
CID 137364035
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
sodium;hydride;4-nitroaniline
CID 174897540
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
4-nitroaniline;perchloric acid
CID 86177986
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide
CID 15529752

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline?
The IUPAC name of 4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline (CID 175049936) is 4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline.
What is the SMILES notation for 4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline?
The canonical SMILES for 4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline is CC1(C)CC(C)(c2ccc(N)cc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline?
The InChIKey is QNHBHXUIZZOXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)15-9-8-14(20(21)22)10-16(15)17/h4-10H,11,19H2,1-3H3.
What are the key properties of 4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline?
4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline has a molecular weight of 296.37 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline is sourced from PubChem (CID 175049936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).