2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid

C20H15ClN2O7 — CID 71383594

IUPAC2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Oc1ccccc1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO.C7H4N2O6/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8,15H,9H2;1-3H,(H,10,11)
InChIKeyKKHCYFHTSGPSMY-UHFFFAOYSA-N
MW430.80 g/mol
LogP4.84
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid

2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid (PubChem CID 71383594) has the molecular formula C20H15ClN2O7 and a molecular weight of 430.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid
PubChem CID71383594
Molecular FormulaC20H15ClN2O7
Molecular Weight430.80 g/mol
Exact Mass430.06
IUPAC Name2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Oc1ccccc1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO.C7H4N2O6/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8,15H,9H2;1-3H,(H,10,11)
InChIKeyKKHCYFHTSGPSMY-UHFFFAOYSA-N
XLogP4.84
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 54.84
H-Bond Donors ≤ 52
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

3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol
CID 71387613
(2-benzyl-4-chlorophenyl) 3-nitrobenzoate
CID 7924199
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-(2-chlorophenyl)-5-nitrobenzoic acid
CID 53225811
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
CID 114298509
2-(5-chloro-2-hydroxyphenyl)-1-(4-nitrophenyl)ethanone
CID 157380629
2-(4-chlorophenyl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4639208
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid
CID 169436384
2-benzyl-N'-(3-nitrobenzoyl)benzohydrazide
CID 27662653
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid (CID 71383594) is 2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Oc1ccccc1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid?
The InChIKey is KKHCYFHTSGPSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO.C7H4N2O6/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8,15H,9H2;1-3H,(H,10,11).
What are the key properties of 2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid?
2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid has a molecular weight of 430.80 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid is sourced from PubChem (CID 71383594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).