2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol

C40H53N5O6 — CID 161461978

IUPAC2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(/N=N/c2ccccc2[N+](=O)[O-])c1.CC(C)(C)CC(C)(C)c1ccc(O)cc1.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O3.C14H22O.C6H6N2O2/c1-19(2,3)13-20(4,5)14-10-11-18(24)16(12-14)22-21-15-8-6-7-9-17(15)23(25)26;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;7-5-3-1-2-4-6(5)8(9)10/h6-12,24H,13H2,1-5H3;6-9,15H,10H2,1-5H3;1-4H,7H2/b22-21+;;
InChIKeyWBXYVLGVUSPLRF-ZPZFBZIMSA-N
MW699.89 g/mol
LogP11.71
Rot. Bonds8

About 2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol

2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 161461978) has the molecular formula C40H53N5O6 and a molecular weight of 699.89 g/mol. Its IUPAC name is 2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID161461978
Molecular FormulaC40H53N5O6
Molecular Weight699.89 g/mol
Exact Mass699.40
IUPAC Name2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(/N=N/c2ccccc2[N+](=O)[O-])c1.CC(C)(C)CC(C)(C)c1ccc(O)cc1.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O3.C14H22O.C6H6N2O2/c1-19(2,3)13-20(4,5)14-10-11-18(24)16(12-14)22-21-15-8-6-7-9-17(15)23(25)26;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;7-5-3-1-2-4-6(5)8(9)10/h6-12,24H,13H2,1-5H3;6-9,15H,10H2,1-5H3;1-4H,7H2/b22-21+;;
InChIKeyWBXYVLGVUSPLRF-ZPZFBZIMSA-N
XLogP11.71
TPSA177.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.89
LogP ≤ 511.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol (CID 161461978) is 2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(/N=N/c2ccccc2[N+](=O)[O-])c1.CC(C)(C)CC(C)(C)c1ccc(O)cc1.Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is WBXYVLGVUSPLRF-ZPZFBZIMSA-N. The full InChI is InChI=1S/C20H25N3O3.C14H22O.C6H6N2O2/c1-19(2,3)13-20(4,5)14-10-11-18(24)16(12-14)22-21-15-8-6-7-9-17(15)23(25)26;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;7-5-3-1-2-4-6(5)8(9)10/h6-12,24H,13H2,1-5H3;6-9,15H,10H2,1-5H3;1-4H,7H2/b22-21+;;.
What are the key properties of 2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 699.89 g/mol, XLogP of 11.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 161461978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).