2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid

C15H20ClNO4 — CID 63402651

IUPAC2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(Cc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-3-5-8-15(4-2,14(18)19)10-11-6-7-12(16)9-13(11)17(20)21/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyJMADRBTXRXZIAV-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.46
Rot. Bonds8

About 2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid

2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid (PubChem CID 63402651) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid
PubChem CID63402651
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(Cc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-3-5-8-15(4-2,14(18)19)10-11-6-7-12(16)9-13(11)17(20)21/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyJMADRBTXRXZIAV-UHFFFAOYSA-N
XLogP4.46
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid
CID 63402566
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid
CID 79580228
2-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentanoic acid
CID 62101780
2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid
CID 63402487
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
CID 62739898
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
3-nitro-4-pentylbenzoic acid
CID 70306199
3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
CID 79810159

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid?
The IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid (CID 63402651) is 2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid?
The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid is CCCCC(CC)(Cc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid?
The InChIKey is JMADRBTXRXZIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-3-5-8-15(4-2,14(18)19)10-11-6-7-12(16)9-13(11)17(20)21/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid?
2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid has a molecular weight of 313.78 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid is sourced from PubChem (CID 63402651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).